N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine

C20H22ClFN8 — CID 91294251

About N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine

N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine (PubChem CID 91294251) has the molecular formula C20H22ClFN8 and a molecular weight of 428.90 g/mol. Its IUPAC name is N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine
• PubChem CID: 91294251
• Molecular Formula: C20H22ClFN8
• Molecular Weight: 428.90 g/mol
• Exact Mass: 428.16
• IUPAC Name: N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine
• SMILES: CCCN(CCNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)Cc1ncc[nH]1
• InChI: InChI=1S/C20H22ClFN8/c1-2-6-30(12-17-23-3-4-24-17)7-5-25-20-16(22)11-28-19(29-20)15-10-27-18-14(15)8-13(21)9-26-18/h3-4,8-11H,2,5-7,12H2,1H3,(H,23,24)(H,26,27)(H,25,28,29)
• InChIKey: MCVMHYFUFOBKHH-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.90
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine?

The IUPAC name of N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine (CID 91294251) is N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine.

What is the SMILES notation for N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine?

The canonical SMILES for N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine is CCCN(CCNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)Cc1ncc[nH]1.

What is the InChIKey of N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine?

The InChIKey is MCVMHYFUFOBKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN8/c1-2-6-30(12-17-23-3-4-24-17)7-5-25-20-16(22)11-28-19(29-20)15-10-27-18-14(15)8-13(21)9-26-18/h3-4,8-11H,2,5-7,12H2,1H3,(H,23,24)(H,26,27)(H,25,28,29).

What are the key properties of N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine?

N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine has a molecular weight of 428.90 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N'-(1H-imidazol-2-ylmethyl)-N'-propylethane-1,2-diamine is sourced from PubChem (CID 91294251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).