carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine

C42H55Cl5N16O2 — CID 157220717

About carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine

carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine (PubChem CID 157220717) has the molecular formula C42H55Cl5N16O2 and a molecular weight of 993.28 g/mol. Its IUPAC name is carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine.

Molecular Properties

• Compound Name: carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine
• PubChem CID: 157220717
• Molecular Formula: C42H55Cl5N16O2
• Molecular Weight: 993.28 g/mol
• Exact Mass: 990.31
• IUPAC Name: carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine
• SMILES: C.NCCCCc1ccnc(Cl)n1.NCCCCc1nccc(Cl)n1.NCc1ccnc2[nH]ccc12.O=C(Cl)Cl.O=C(NCCCNc1ccnc(Cl)n1)NCc1ccnc2[nH]ccc12
• InChI: InChI=1S/C16H18ClN7O.2C8H12ClN3.C8H9N3.CCl2O.CH4/c17-15-21-9-4-13(24-15)18-5-1-6-22-16(25)23-10-11-2-7-19-14-12(11)3-8-20-14;9-7-4-6-11-8(12-7)3-1-2-5-10;9-8-11-6-4-7(12-8)3-1-2-5-10;9-5-6-1-3-10-8-7(6)2-4-11-8;2-1(3)4;/h2-4,7-9H,1,5-6,10H2,(H,19,20)(H,18,21,24)(H2,22,23,25);2*4,6H,1-3,5,10H2;1-4H,5,9H2,(H,10,11);;1H4
• InChIKey: ASYNMFAFERCOPP-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 282.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	993.28
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?

The IUPAC name of carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine (CID 157220717) is carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine.

What is the SMILES notation for carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?

The canonical SMILES for carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine is C.NCCCCc1ccnc(Cl)n1.NCCCCc1nccc(Cl)n1.NCc1ccnc2[nH]ccc12.O=C(Cl)Cl.O=C(NCCCNc1ccnc(Cl)n1)NCc1ccnc2[nH]ccc12.

What is the InChIKey of carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?

The InChIKey is ASYNMFAFERCOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN7O.2C8H12ClN3.C8H9N3.CCl2O.CH4/c17-15-21-9-4-13(24-15)18-5-1-6-22-16(25)23-10-11-2-7-19-14-12(11)3-8-20-14;9-7-4-6-11-8(12-7)3-1-2-5-10;9-8-11-6-4-7(12-8)3-1-2-5-10;9-5-6-1-3-10-8-7(6)2-4-11-8;2-1(3)4;/h2-4,7-9H,1,5-6,10H2,(H,19,20)(H,18,21,24)(H2,22,23,25);2*4,6H,1-3,5,10H2;1-4H,5,9H2,(H,10,11);;1H4.

What are the key properties of carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?

carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine has a molecular weight of 993.28 g/mol, XLogP of 8.37, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for carbonyl dichloride;1-[3-[(2-chloropyrimidin-4-yl)amino]propyl]-3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)urea;4-(2-chloropyrimidin-4-yl)butan-1-amine;4-(4-chloropyrimidin-2-yl)butan-1-amine;methane;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine is sourced from PubChem (CID 157220717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).