4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C26H25N7O2 — CID 157175122

IUPAC4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc2[nH]cc(C#N)c12)c1cc2cccc(C3CC3)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C26H25N7O2/c1-15(31-25-22-18(12-27)13-28-24(22)29-14-30-25)20-11-17-3-2-4-19(16-5-6-16)21(17)23(32-20)26(34)33-7-9-35-10-8-33/h2-4,11,13-16H,5-10H2,1H3,(H2,28,29,30,31)/t15-/m0/s1
InChIKeyANXMQVZHYRBJTJ-HNNXBMFYSA-N
MW467.53 g/mol
LogP3.90
Rot. Bonds5

About 4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 157175122) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID157175122
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc2[nH]cc(C#N)c12)c1cc2cccc(C3CC3)c2c(C(=O)N2CCOCC2)n1
InChIInChI=1S/C26H25N7O2/c1-15(31-25-22-18(12-27)13-28-24(22)29-14-30-25)20-11-17-3-2-4-19(16-5-6-16)21(17)23(32-20)26(34)33-7-9-35-10-8-33/h2-4,11,13-16H,5-10H2,1H3,(H2,28,29,30,31)/t15-/m0/s1
InChIKeyANXMQVZHYRBJTJ-HNNXBMFYSA-N
XLogP3.90
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
CID 69097751
[3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 123428572
3-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-8-(iodomethyl)-N-(oxan-4-yl)isoquinoline-1-carboxamide
CID 89418287
N-[(1S)-1-[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;N-[(1S)-1-[8-methyl-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]pyrido[3,2-d]pyrimidin-4-amine;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone;[8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 158680707
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134427680
2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416396
4-[4-[1-(2-aminopropanoyl)piperidin-4-yl]-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 170614336
morpholin-4-yl-(5-piperidin-4-ylnaphthalen-2-yl)methanone
CID 171396936
8-chloro-3-[(1S)-1-[(3-chloro-2H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 158903302
N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 78032857
8-chloro-N-(oxan-4-ylmethyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinoline-1-carboxamide
CID 69097761
N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76512557

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 157175122) is 4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc2[nH]cc(C#N)c12)c1cc2cccc(C3CC3)c2c(C(=O)N2CCOCC2)n1.
What is the InChIKey of 4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is ANXMQVZHYRBJTJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-15(31-25-22-18(12-27)13-28-24(22)29-14-30-25)20-11-17-3-2-4-19(16-5-6-16)21(17)23(32-20)26(34)33-7-9-35-10-8-33/h2-4,11,13-16H,5-10H2,1H3,(H2,28,29,30,31)/t15-/m0/s1.
What are the key properties of 4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 467.53 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[8-cyclopropyl-1-(morpholine-4-carbonyl)isoquinolin-3-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 157175122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).