4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C83H121F2N17O7 — CID 162197687

IUPAC4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC=C(C1CCC(c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)CC1)N1CCOCC1.COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCN(C5CCC5)CC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(C3=C[C@@H]4CC[C@H](C3)N4CC(C)(F)F)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C29H41N7O2.C28H43N5O3.C26H37F2N5O2/c1-20(19-38-2)32-29-31-18-27-25(17-26(36(27)33-29)21-6-8-24(37)9-7-21)22-10-11-30-28(16-22)35-14-12-34(13-15-35)23-4-3-5-23;1-19(18-35-3)30-28-29-17-27-25(16-26(33(27)31-28)23-8-10-24(34)11-9-23)22-6-4-21(5-7-22)20(2)32-12-14-36-15-13-32;1-16(14-35-3)30-25-29-13-24-22(12-23(33(24)31-25)17-4-8-21(34)9-5-17)18-10-19-6-7-20(11-18)32(19)15-26(2,27)28/h10-11,16-18,20-21,23-24,37H,3-9,12-15,19H2,1-2H3,(H,32,33);16-17,19,21-24,34H,2,4-15,18H2,1,3H3,(H,30,31);10,12-13,16-17,19-21,34H,4-9,11,14-15H2,1-3H3,(H,30,31)/t20-,21?,24?;19-,21?,22?,23?,24?;16-,17?,19-,20+,21?/m000/s1
InChIKeyZRDYRKKBMFVNBD-LUMPXDMCSA-N
MW1506.99 g/mol
LogP12.72
Rot. Bonds24

About 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 162197687) has the molecular formula C83H121F2N17O7 and a molecular weight of 1506.99 g/mol. Its IUPAC name is 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID162197687
Molecular FormulaC83H121F2N17O7
Molecular Weight1506.99 g/mol
Exact Mass1505.96
IUPAC Name4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC=C(C1CCC(c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)CC1)N1CCOCC1.COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCN(C5CCC5)CC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(C3=C[C@@H]4CC[C@H](C3)N4CC(C)(F)F)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C29H41N7O2.C28H43N5O3.C26H37F2N5O2/c1-20(19-38-2)32-29-31-18-27-25(17-26(36(27)33-29)21-6-8-24(37)9-7-21)22-10-11-30-28(16-22)35-14-12-34(13-15-35)23-4-3-5-23;1-19(18-35-3)30-28-29-17-27-25(16-26(33(27)31-28)23-8-10-24(34)11-9-23)22-6-4-21(5-7-22)20(2)32-12-14-36-15-13-32;1-16(14-35-3)30-25-29-13-24-22(12-23(33(24)31-25)17-4-8-21(34)9-5-17)18-10-19-6-7-20(11-18)32(19)15-26(2,27)28/h10-11,16-18,20-21,23-24,37H,3-9,12-15,19H2,1-2H3,(H,32,33);16-17,19,21-24,34H,2,4-15,18H2,1,3H3,(H,30,31);10,12-13,16-17,19-21,34H,4-9,11,14-15H2,1-3H3,(H,30,31)/t20-,21?,24?;19-,21?,22?,23?,24?;16-,17?,19-,20+,21?/m000/s1
InChIKeyZRDYRKKBMFVNBD-LUMPXDMCSA-N
XLogP12.72
TPSA250.12 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms109
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001506.99
LogP ≤ 512.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 162197687) is 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is C=C(C1CCC(c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)COC)ncc23)CC1)N1CCOCC1.COC[C@H](C)Nc1ncc2c(-c3ccnc(N4CCN(C5CCC5)CC4)c3)cc(C3CCC(O)CC3)n2n1.COC[C@H](C)Nc1ncc2c(C3=C[C@@H]4CC[C@H](C3)N4CC(C)(F)F)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is ZRDYRKKBMFVNBD-LUMPXDMCSA-N. The full InChI is InChI=1S/C29H41N7O2.C28H43N5O3.C26H37F2N5O2/c1-20(19-38-2)32-29-31-18-27-25(17-26(36(27)33-29)21-6-8-24(37)9-7-21)22-10-11-30-28(16-22)35-14-12-34(13-15-35)23-4-3-5-23;1-19(18-35-3)30-28-29-17-27-25(16-26(33(27)31-28)23-8-10-24(34)11-9-23)22-6-4-21(5-7-22)20(2)32-12-14-36-15-13-32;1-16(14-35-3)30-25-29-13-24-22(12-23(33(24)31-25)17-4-8-21(34)9-5-17)18-10-19-6-7-20(11-18)32(19)15-26(2,27)28/h10-11,16-18,20-21,23-24,37H,3-9,12-15,19H2,1-2H3,(H,32,33);16-17,19,21-24,34H,2,4-15,18H2,1,3H3,(H,30,31);10,12-13,16-17,19-21,34H,4-9,11,14-15H2,1-3H3,(H,30,31)/t20-,21?,24?;19-,21?,22?,23?,24?;16-,17?,19-,20+,21?/m000/s1.
What are the key properties of 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 1506.99 g/mol, XLogP of 12.72, 24 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-cyclobutylpiperazin-1-yl)-4-pyridinyl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-[(1S,5R)-8-(2,2-difluoropropyl)-8-azabicyclo[3.2.1]oct-2-en-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 162197687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).