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

C28H39N5O3 — CID 155178755

IUPAC4-[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
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccc(C(C)N4CCOCC4)cc3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H39N5O3/c1-19(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/h4-7,16-17,19-20,23-24,34H,8-15,18H2,1-3H3,(H,30,31)/t19-,20?,23?,24?/m0/s1
InChIKeyYJINSPWNCYDORD-MSVAXVDCSA-N
MW493.65 g/mol
LogP4.25
Rot. Bonds8

About 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

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 (PubChem CID 155178755) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID155178755
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name4-[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
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccc(C(C)N4CCOCC4)cc3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H39N5O3/c1-19(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/h4-7,16-17,19-20,23-24,34H,8-15,18H2,1-3H3,(H,30,31)/t19-,20?,23?,24?/m0/s1
InChIKeyYJINSPWNCYDORD-MSVAXVDCSA-N
XLogP4.25
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@H](C)Nc1ncc2c(-c3ccc(C(C)N4CCOCC4)cc3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 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?
The InChIKey is YJINSPWNCYDORD-MSVAXVDCSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-19(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/h4-7,16-17,19-20,23-24,34H,8-15,18H2,1-3H3,(H,30,31)/t19-,20?,23?,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.65 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155178755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).