1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea

C21H18ClN7O2 — CID 68908358

About 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea (PubChem CID 68908358) has the molecular formula C21H18ClN7O2 and a molecular weight of 435.88 g/mol. Its IUPAC name is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea
• PubChem CID: 68908358
• Molecular Formula: C21H18ClN7O2
• Molecular Weight: 435.88 g/mol
• Exact Mass: 435.12
• IUPAC Name: 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea
• SMILES: Cc1cc(Cl)ccc1NC(=O)Nc1cncc(C(=O)c2cn(C)c3ncnc(N)c23)c1
• InChI: InChI=1S/C21H18ClN7O2/c1-11-5-13(22)3-4-16(11)28-21(31)27-14-6-12(7-24-8-14)18(30)15-9-29(2)20-17(15)19(23)25-10-26-20/h3-10H,1-2H3,(H2,23,25,26)(H2,27,28,31)
• InChIKey: FZZRMHJKHVFNHB-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.88
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea?

The IUPAC name of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea (CID 68908358) is 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea.

What is the SMILES notation for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea?

The canonical SMILES for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea is Cc1cc(Cl)ccc1NC(=O)Nc1cncc(C(=O)c2cn(C)c3ncnc(N)c23)c1.

What is the InChIKey of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea?

The InChIKey is FZZRMHJKHVFNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O2/c1-11-5-13(22)3-4-16(11)28-21(31)27-14-6-12(7-24-8-14)18(30)15-9-29(2)20-17(15)19(23)25-10-26-20/h3-10H,1-2H3,(H2,23,25,26)(H2,27,28,31).

What are the key properties of 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea?

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea has a molecular weight of 435.88 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea is sourced from PubChem (CID 68908358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).