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

C18H18Cl2N6O — CID 69163097

IUPACN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide
SMILESN[C@]1(CNC(=O)c2ccccc2Cl)CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C18H18Cl2N6O/c19-12-4-2-1-3-11(12)17(27)23-8-18(21)5-6-26(9-18)16-14-13(20)7-22-15(14)24-10-25-16/h1-4,7,10H,5-6,8-9,21H2,(H,23,27)(H,22,24,25)/t18-/m0/s1
InChIKeyLRUCNMALOYIIAX-SFHVURJKSA-N
MW405.29 g/mol
LogP2.60
Rot. Bonds4

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

N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide (PubChem CID 69163097) has the molecular formula C18H18Cl2N6O and a molecular weight of 405.29 g/mol. Its IUPAC name is N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide
PubChem CID69163097
Molecular FormulaC18H18Cl2N6O
Molecular Weight405.29 g/mol
Exact Mass404.09
IUPAC NameN-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide
SMILESN[C@]1(CNC(=O)c2ccccc2Cl)CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIInChI=1S/C18H18Cl2N6O/c19-12-4-2-1-3-11(12)17(27)23-8-18(21)5-6-26(9-18)16-14-13(20)7-22-15(14)24-10-25-16/h1-4,7,10H,5-6,8-9,21H2,(H,23,27)(H,22,24,25)/t18-/m0/s1
InChIKeyLRUCNMALOYIIAX-SFHVURJKSA-N
XLogP2.60
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 52.60
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-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide?
The IUPAC name of N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide (CID 69163097) is N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide.
What is the SMILES notation for N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide?
The canonical SMILES for N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide is N[C@]1(CNC(=O)c2ccccc2Cl)CCN(c2ncnc3[nH]cc(Cl)c23)C1.
What is the InChIKey of N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide?
The InChIKey is LRUCNMALOYIIAX-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18Cl2N6O/c19-12-4-2-1-3-11(12)17(27)23-8-18(21)5-6-26(9-18)16-14-13(20)7-22-15(14)24-10-25-16/h1-4,7,10H,5-6,8-9,21H2,(H,23,27)(H,22,24,25)/t18-/m0/s1.
What are the key properties of N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide?
N-[[(3S)-3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide has a molecular weight of 405.29 g/mol, XLogP of 2.60, 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-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-2-chlorobenzamide is sourced from PubChem (CID 69163097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).