[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol)

C92H143N15O7 — CID 158794457

IUPAC[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-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)CCCCC)ncc23)CC1)N1CCOCC1.C=C(C1CCC(c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CCCCC)ncc23)CC1)N1CCOCC1.CCCCC[C@H](C)Nc1ncc2c(C3=CCC(C(=O)N4CCOCC4)CC3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/2C31H49N5O2.C30H45N5O3/c2*1-4-5-6-7-22(2)33-31-32-21-30-28(20-29(36(30)34-31)26-12-14-27(37)15-13-26)25-10-8-24(9-11-25)23(3)35-16-18-38-19-17-35;1-3-4-5-6-21(2)32-30-31-20-28-26(19-27(35(28)33-30)23-11-13-25(36)14-12-23)22-7-9-24(10-8-22)29(37)34-15-17-38-18-16-34/h2*20-22,24-27,37H,3-19H2,1-2H3,(H,33,34);7,19-21,23-25,36H,3-6,8-18H2,1-2H3,(H,32,33)/t2*22-,24?,25?,26?,27?;21-,23?,24?,25?/m000/s1
InChIKeyISRPEECVUQKDTP-IFNFHTIXSA-N
MW1571.25 g/mol
LogP17.67
Rot. Bonds29

About [4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol)

[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-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 158794457) has the molecular formula C92H143N15O7 and a molecular weight of 1571.25 g/mol. Its IUPAC name is [4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-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 Name[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol)
PubChem CID158794457
Molecular FormulaC92H143N15O7
Molecular Weight1571.25 g/mol
Exact Mass1570.13
IUPAC Name[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-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)CCCCC)ncc23)CC1)N1CCOCC1.C=C(C1CCC(c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CCCCC)ncc23)CC1)N1CCOCC1.CCCCC[C@H](C)Nc1ncc2c(C3=CCC(C(=O)N4CCOCC4)CC3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/2C31H49N5O2.C30H45N5O3/c2*1-4-5-6-7-22(2)33-31-32-21-30-28(20-29(36(30)34-31)26-12-14-27(37)15-13-26)25-10-8-24(9-11-25)23(3)35-16-18-38-19-17-35;1-3-4-5-6-21(2)32-30-31-20-28-26(19-27(35(28)33-30)23-11-13-25(36)14-12-23)22-7-9-24(10-8-22)29(37)34-15-17-38-18-16-34/h2*20-22,24-27,37H,3-19H2,1-2H3,(H,33,34);7,19-21,23-25,36H,3-6,8-18H2,1-2H3,(H,32,33)/t2*22-,24?,25?,26?,27?;21-,23?,24?,25?/m000/s1
InChIKeyISRPEECVUQKDTP-IFNFHTIXSA-N
XLogP17.67
TPSA241.83 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001571.25
LogP ≤ 517.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-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

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Related Compounds

4-[2-[[(2S)-butan-2-yl]amino]-5-(5-methylsulfonyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexane-1-carboxylic acid;1-[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]ethanone
CID 159690562
4-[2-(heptan-2-ylamino)-5-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544222
4-[2-[[(2S)-butan-2-yl]amino]-5-(3,6-dihydro-2H-pyran-4-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544543
4-[2-[[(2S)-heptan-2-yl]amino]-5-(4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-one
CID 138544401
[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
CID 161125756
4-[5-(4-fluoroanilino)-2-[[(2S)-heptan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 138544498
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(3-morpholin-4-ylphenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178586
1-[4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohexyl]ethanone
CID 161207289
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[4-(1-morpholin-4-ylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178755
4-[5-(2-morpholin-4-yl-4-pyridinyl)-2-[[(2S)-1-(trideuteriomethoxy)propan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 158234481
2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 155178883
2-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-4,4,4-trifluorobutan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]pyrazol-1-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
CID 155178598

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-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-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol) (CID 158794457) is [4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-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-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-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-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-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)CCCCC)ncc23)CC1)N1CCOCC1.C=C(C1CCC(c2cc(C3CCC(O)CC3)n3nc(N[C@@H](C)CCCCC)ncc23)CC1)N1CCOCC1.CCCCC[C@H](C)Nc1ncc2c(C3=CCC(C(=O)N4CCOCC4)CC3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of [4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-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 ISRPEECVUQKDTP-IFNFHTIXSA-N. The full InChI is InChI=1S/2C31H49N5O2.C30H45N5O3/c2*1-4-5-6-7-22(2)33-31-32-21-30-28(20-29(36(30)34-31)26-12-14-27(37)15-13-26)25-10-8-24(9-11-25)23(3)35-16-18-38-19-17-35;1-3-4-5-6-21(2)32-30-31-20-28-26(19-27(35(28)33-30)23-11-13-25(36)14-12-23)22-7-9-24(10-8-22)29(37)34-15-17-38-18-16-34/h2*20-22,24-27,37H,3-19H2,1-2H3,(H,33,34);7,19-21,23-25,36H,3-6,8-18H2,1-2H3,(H,32,33)/t2*22-,24?,25?,26?,27?;21-,23?,24?,25?/m000/s1.
What are the key properties of [4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-2-yl]amino]-5-[4-(1-morpholin-4-ylethenyl)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol)?
[4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-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 1571.25 g/mol, XLogP of 17.67, 29 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[(2S)-heptan-2-yl]amino]-7-(4-hydroxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone;bis(4-[2-[[(2S)-heptan-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 158794457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).