4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C25H22N6O2 — CID 58008851

IUPAC4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(C(N)=O)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C25H22N6O2/c1-14-7-6-8-16-11-19(31(25(33)20(14)16)17-9-4-3-5-10-17)15(2)30-24-21-18(22(26)32)12-27-23(21)28-13-29-24/h3-13,15H,1-2H3,(H2,26,32)(H2,27,28,29,30)/t15-/m0/s1
InChIKeyFXFZDASKFVWOAW-HNNXBMFYSA-N
MW438.49 g/mol
LogP3.84
Rot. Bonds5

About 4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 58008851) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID58008851
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(C(N)=O)c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C25H22N6O2/c1-14-7-6-8-16-11-19(31(25(33)20(14)16)17-9-4-3-5-10-17)15(2)30-24-21-18(22(26)32)12-27-23(21)28-13-29-24/h3-13,15H,1-2H3,(H2,26,32)(H2,27,28,29,30)/t15-/m0/s1
InChIKeyFXFZDASKFVWOAW-HNNXBMFYSA-N
XLogP3.84
TPSA118.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 58008851) is 4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cc(C(N)=O)c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is FXFZDASKFVWOAW-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-14-7-6-8-16-11-19(31(25(33)20(14)16)17-9-4-3-5-10-17)15(2)30-24-21-18(22(26)32)12-27-23(21)28-13-29-24/h3-13,15H,1-2H3,(H2,26,32)(H2,27,28,29,30)/t15-/m0/s1.
What are the key properties of 4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?
4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(8-methyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 58008851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).