(3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine

C18H25N5 — CID 56849311

IUPAC(3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
SMILESC=CCN(C1CCCC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C18H25N5/c1-2-10-23(14-5-3-4-6-14)15-8-11-22(12-15)18-16-7-9-19-17(16)20-13-21-18/h2,7,9,13-15H,1,3-6,8,10-12H2,(H,19,20,21)/t15-/m1/s1
InChIKeyJKPQUPJWDOHLEB-OAHLLOKOSA-N
MW311.43 g/mol
LogP2.97
Rot. Bonds5

About (3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine

(3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine (PubChem CID 56849311) has the molecular formula C18H25N5 and a molecular weight of 311.43 g/mol. Its IUPAC name is (3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
PubChem CID56849311
Molecular FormulaC18H25N5
Molecular Weight311.43 g/mol
Exact Mass311.21
IUPAC Name(3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
SMILESC=CCN(C1CCCC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C18H25N5/c1-2-10-23(14-5-3-4-6-14)15-8-11-22(12-15)18-16-7-9-19-17(16)20-13-21-18/h2,7,9,13-15H,1,3-6,8,10-12H2,(H,19,20,21)/t15-/m1/s1
InChIKeyJKPQUPJWDOHLEB-OAHLLOKOSA-N
XLogP2.97
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine (CID 56849311) is (3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine is C=CCN(C1CCCC1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of (3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The InChIKey is JKPQUPJWDOHLEB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N5/c1-2-10-23(14-5-3-4-6-14)15-8-11-22(12-15)18-16-7-9-19-17(16)20-13-21-18/h2,7,9,13-15H,1,3-6,8,10-12H2,(H,19,20,21)/t15-/m1/s1.
What are the key properties of (3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
(3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine has a molecular weight of 311.43 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclopentyl-N-prop-2-enyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 56849311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).