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

C19H21ClN6O — CID 46838049

IUPACN-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide
SMILESCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(Cl)cc4)C3)c12
InChIInChI=1S/C19H21ClN6O/c1-12-8-22-16-15(12)17(25-11-24-16)26-7-6-19(21,10-26)9-23-18(27)13-2-4-14(20)5-3-13/h2-5,8,11H,6-7,9-10,21H2,1H3,(H,23,27)(H,22,24,25)/t19-/m0/s1
InChIKeyZFGTXXFHVWNYLH-IBGZPJMESA-N
MW384.87 g/mol
LogP2.26
Rot. Bonds4

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

N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide (PubChem CID 46838049) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide
PubChem CID46838049
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC NameN-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide
SMILESCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(Cl)cc4)C3)c12
InChIInChI=1S/C19H21ClN6O/c1-12-8-22-16-15(12)17(25-11-24-16)26-7-6-19(21,10-26)9-23-18(27)13-2-4-14(20)5-3-13/h2-5,8,11H,6-7,9-10,21H2,1H3,(H,23,27)(H,22,24,25)/t19-/m0/s1
InChIKeyZFGTXXFHVWNYLH-IBGZPJMESA-N
XLogP2.26
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide?
The IUPAC name of N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide (CID 46838049) is N-[[(3S)-3-amino-1-(5-methyl-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-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide?
The canonical SMILES for N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide is Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(Cl)cc4)C3)c12.
What is the InChIKey of N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide?
The InChIKey is ZFGTXXFHVWNYLH-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21ClN6O/c1-12-8-22-16-15(12)17(25-11-24-16)26-7-6-19(21,10-26)9-23-18(27)13-2-4-14(20)5-3-13/h2-5,8,11H,6-7,9-10,21H2,1H3,(H,23,27)(H,22,24,25)/t19-/m0/s1.
What are the key properties of N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide?
N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide has a molecular weight of 384.87 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-4-chlorobenzamide is sourced from PubChem (CID 46838049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).