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

C18H21ClN6 — CID 59671658

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 Name: 3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
• PubChem CID: 59671658
• Molecular Formula: C18H21ClN6
• Molecular Weight: 356.86 g/mol
• Exact Mass: 356.15
• IUPAC Name: 3-[(4-chloroanilino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
• SMILES: Cc1c[nH]c2ncnc(N3CCC(N)(CNc4ccc(Cl)cc4)C3)c12
• InChI: 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)
• InChIKey: NYURFNLRGMVYBD-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 82.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.86
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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).