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

C19H28N6O — CID 69237605

IUPACN-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
SMILESCCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)C4CCCC4)C3)c12
InChIInChI=1S/C19H28N6O/c1-2-13-9-21-16-15(13)17(24-12-23-16)25-8-7-19(20,11-25)10-22-18(26)14-5-3-4-6-14/h9,12,14H,2-8,10-11,20H2,1H3,(H,22,26)(H,21,23,24)/t19-/m0/s1
InChIKeyKRKCAEBMXJLWCM-IBGZPJMESA-N
MW356.47 g/mol
LogP1.73
Rot. Bonds5

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

N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide (PubChem CID 69237605) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
PubChem CID69237605
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC NameN-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
SMILESCCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)C4CCCC4)C3)c12
InChIInChI=1S/C19H28N6O/c1-2-13-9-21-16-15(13)17(24-12-23-16)25-8-7-19(20,11-25)10-22-18(26)14-5-3-4-6-14/h9,12,14H,2-8,10-11,20H2,1H3,(H,22,26)(H,21,23,24)/t19-/m0/s1
InChIKeyKRKCAEBMXJLWCM-IBGZPJMESA-N
XLogP1.73
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.73
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-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide?
The IUPAC name of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide (CID 69237605) is N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide is CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)C4CCCC4)C3)c12.
What is the InChIKey of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide?
The InChIKey is KRKCAEBMXJLWCM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H28N6O/c1-2-13-9-21-16-15(13)17(24-12-23-16)25-8-7-19(20,11-25)10-22-18(26)14-5-3-4-6-14/h9,12,14H,2-8,10-11,20H2,1H3,(H,22,26)(H,21,23,24)/t19-/m0/s1.
What are the key properties of N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide?
N-[[(3S)-3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide has a molecular weight of 356.47 g/mol, XLogP of 1.73, 5 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-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 69237605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).