3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine

C18H21ClN6 — CID 59671658

IUPAC3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
SMILESCc1c[nH]c2ncnc(N3CCC(N)(CNc4ccc(Cl)cc4)C3)c12
InChIInChI=1S/C18H21ClN6/c1-12-8-21-16-15(12)17(24-11-23-16)25-7-6-18(20,10-25)9-22-14-4-2-13(19)3-5-14/h2-5,8,11,22H,6-7,9-10,20H2,1H3,(H,21,23,24)
InChIKeyNYURFNLRGMVYBD-UHFFFAOYSA-N
MW356.86 g/mol
LogP2.94
Rot. Bonds4

About 3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine

3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine (PubChem CID 59671658) has the molecular formula C18H21ClN6 and a molecular weight of 356.86 g/mol. Its IUPAC name is 3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
PubChem CID59671658
Molecular FormulaC18H21ClN6
Molecular Weight356.86 g/mol
Exact Mass356.15
IUPAC Name3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
SMILESCc1c[nH]c2ncnc(N3CCC(N)(CNc4ccc(Cl)cc4)C3)c12
InChIInChI=1S/C18H21ClN6/c1-12-8-21-16-15(12)17(24-11-23-16)25-7-6-18(20,10-25)9-22-14-4-2-13(19)3-5-14/h2-5,8,11,22H,6-7,9-10,20H2,1H3,(H,21,23,24)
InChIKeyNYURFNLRGMVYBD-UHFFFAOYSA-N
XLogP2.94
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The IUPAC name of 3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine (CID 59671658) is 3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for 3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The canonical SMILES for 3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine is Cc1c[nH]c2ncnc(N3CCC(N)(CNc4ccc(Cl)cc4)C3)c12.
What is the InChIKey of 3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
The InChIKey is NYURFNLRGMVYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6/c1-12-8-21-16-15(12)17(24-11-23-16)25-7-6-18(20,10-25)9-22-14-4-2-13(19)3-5-14/h2-5,8,11,22H,6-7,9-10,20H2,1H3,(H,21,23,24).
What are the key properties of 3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine?
3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine has a molecular weight of 356.86 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 59671658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).