N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide

C19H18ClN7O — CID 46838048

IUPACN-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide
SMILESN#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(Cl)cc4)C3)c12
InChIInChI=1S/C19H18ClN7O/c20-14-3-1-12(2-4-14)18(28)24-9-19(22)5-6-27(10-19)17-15-13(7-21)8-23-16(15)25-11-26-17/h1-4,8,11H,5-6,9-10,22H2,(H,24,28)(H,23,25,26)/t19-/m0/s1
InChIKeySUASCQMYTOBJHW-IBGZPJMESA-N
MW395.85 g/mol
LogP1.82
Rot. Bonds4

About N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide

N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide (PubChem CID 46838048) has the molecular formula C19H18ClN7O and a molecular weight of 395.85 g/mol. Its IUPAC name is N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide
PubChem CID46838048
Molecular FormulaC19H18ClN7O
Molecular Weight395.85 g/mol
Exact Mass395.13
IUPAC NameN-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide
SMILESN#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(Cl)cc4)C3)c12
InChIInChI=1S/C19H18ClN7O/c20-14-3-1-12(2-4-14)18(28)24-9-19(22)5-6-27(10-19)17-15-13(7-21)8-23-16(15)25-11-26-17/h1-4,8,11H,5-6,9-10,22H2,(H,24,28)(H,23,25,26)/t19-/m0/s1
InChIKeySUASCQMYTOBJHW-IBGZPJMESA-N
XLogP1.82
TPSA123.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide?
The IUPAC name of N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide (CID 46838048) is N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide.
What is the SMILES notation for N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide?
The canonical SMILES for N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide is N#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(Cl)cc4)C3)c12.
What is the InChIKey of N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide?
The InChIKey is SUASCQMYTOBJHW-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18ClN7O/c20-14-3-1-12(2-4-14)18(28)24-9-19(22)5-6-27(10-19)17-15-13(7-21)8-23-16(15)25-11-26-17/h1-4,8,11H,5-6,9-10,22H2,(H,24,28)(H,23,25,26)/t19-/m0/s1.
What are the key properties of N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide?
N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide has a molecular weight of 395.85 g/mol, XLogP of 1.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide is sourced from PubChem (CID 46838048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).