[3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol

C28H33ClN6O2 — CID 159682411

About [3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol

[3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol (PubChem CID 159682411) has the molecular formula C28H33ClN6O2 and a molecular weight of 521.07 g/mol. Its IUPAC name is [3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol.

Molecular Properties

• Compound Name: [3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
• PubChem CID: 159682411
• Molecular Formula: C28H33ClN6O2
• Molecular Weight: 521.07 g/mol
• Exact Mass: 520.24
• IUPAC Name: [3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol
• SMILES: COc1cc(N2CCN(C3CC3)CC2)c(Cl)cc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CC3)n1
• InChI: InChI=1S/C28H33ClN6O2/c1-28(17-36)7-5-23-20(28)13-18(16-31-23)22-6-8-30-27(32-22)33-24-14-21(29)25(15-26(24)37-2)35-11-9-34(10-12-35)19-3-4-19/h6,8,13-16,19,36H,3-5,7,9-12,17H2,1-2H3,(H,30,32,33)
• InChIKey: MVJFSVKHTBMMOW-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.07
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?

The IUPAC name of [3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol (CID 159682411) is [3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol.

What is the SMILES notation for [3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?

The canonical SMILES for [3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol is COc1cc(N2CCN(C3CC3)CC2)c(Cl)cc1Nc1nccc(-c2cnc3c(c2)C(C)(CO)CC3)n1.

What is the InChIKey of [3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?

The InChIKey is MVJFSVKHTBMMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O2/c1-28(17-36)7-5-23-20(28)13-18(16-31-23)22-6-8-30-27(32-22)33-24-14-21(29)25(15-26(24)37-2)35-11-9-34(10-12-35)19-3-4-19/h6,8,13-16,19,36H,3-5,7,9-12,17H2,1-2H3,(H,30,32,33).

What are the key properties of [3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol?

[3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol has a molecular weight of 521.07 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[5-chloro-4-(4-cyclopropylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]-5-methyl-6,7-dihydrocyclopenta[b]pyridin-5-yl]methanol is sourced from PubChem (CID 159682411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).