3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

C29H26N8O2 — CID 129012425

IUPAC3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCOc1cc(C#N)cc(-c2c[nH]c3ncnc(N[C@@H](C)C4Nn5ccc(C)c5C(=O)N4c4ccccc4)c23)c1
InChIInChI=1S/C29H26N8O2/c1-17-9-10-36-25(17)29(38)37(21-7-5-4-6-8-21)28(35-36)18(2)34-27-24-23(15-31-26(24)32-16-33-27)20-11-19(14-30)12-22(13-20)39-3/h4-13,15-16,18,28,35H,1-3H3,(H2,31,32,33,34)/t18-,28?/m0/s1
InChIKeyRMCBBDWROHCRDP-BVFFRPSBSA-N
MW518.58 g/mol
LogP4.65
Rot. Bonds6

About 3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 129012425) has the molecular formula C29H26N8O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is 3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID129012425
Molecular FormulaC29H26N8O2
Molecular Weight518.58 g/mol
Exact Mass518.22
IUPAC Name3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCOc1cc(C#N)cc(-c2c[nH]c3ncnc(N[C@@H](C)C4Nn5ccc(C)c5C(=O)N4c4ccccc4)c23)c1
InChIInChI=1S/C29H26N8O2/c1-17-9-10-36-25(17)29(38)37(21-7-5-4-6-8-21)28(35-36)18(2)34-27-24-23(15-31-26(24)32-16-33-27)20-11-19(14-30)12-22(13-20)39-3/h4-13,15-16,18,28,35H,1-3H3,(H2,31,32,33,34)/t18-,28?/m0/s1
InChIKeyRMCBBDWROHCRDP-BVFFRPSBSA-N
XLogP4.65
TPSA123.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile with MolForge

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Related Compounds

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CID 73776786
CID 54765280
CID 54765280
CID 155543933
CID 155543933
CID 52934381
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CID 52935064
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CID 54765203
CID 54765203

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 129012425) is 3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is COc1cc(C#N)cc(-c2c[nH]c3ncnc(N[C@@H](C)C4Nn5ccc(C)c5C(=O)N4c4ccccc4)c23)c1.
What is the InChIKey of 3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is RMCBBDWROHCRDP-BVFFRPSBSA-N. The full InChI is InChI=1S/C29H26N8O2/c1-17-9-10-36-25(17)29(38)37(21-7-5-4-6-8-21)28(35-36)18(2)34-27-24-23(15-31-26(24)32-16-33-27)20-11-19(14-30)12-22(13-20)39-3/h4-13,15-16,18,28,35H,1-3H3,(H2,31,32,33,34)/t18-,28?/m0/s1.
What are the key properties of 3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 518.58 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[4-[[(1S)-1-(5-methyl-4-oxo-3-phenyl-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 129012425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).