3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

C22H21ClN8O2 — CID 177336201

About 3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione

3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 177336201) has the molecular formula C22H21ClN8O2 and a molecular weight of 464.92 g/mol. Its IUPAC name is 3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 177336201
• Molecular Formula: C22H21ClN8O2
• Molecular Weight: 464.92 g/mol
• Exact Mass: 464.15
• IUPAC Name: 3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(-c2ccc(N[C@H]3CC[C@H](Nc4ncc(Cl)cn4)C3)nc2)c(=O)c2cccnc21
• InChI: InChI=1S/C22H21ClN8O2/c1-30-19-17(3-2-8-24-19)20(32)31(22(30)33)16-6-7-18(25-12-16)28-14-4-5-15(9-14)29-21-26-10-13(23)11-27-21/h2-3,6-8,10-12,14-15H,4-5,9H2,1H3,(H,25,28)(H,26,27,29)/t14-,15-/m0/s1
• InChIKey: ORULIJQWYVKIFS-GJZGRUSLSA-N
• XLogP: 2.37
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.92
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione (CID 177336201) is 3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(-c2ccc(N[C@H]3CC[C@H](Nc4ncc(Cl)cn4)C3)nc2)c(=O)c2cccnc21.

What is the InChIKey of 3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is ORULIJQWYVKIFS-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H21ClN8O2/c1-30-19-17(3-2-8-24-19)20(32)31(22(30)33)16-6-7-18(25-12-16)28-14-4-5-15(9-14)29-21-26-10-13(23)11-27-21/h2-3,6-8,10-12,14-15H,4-5,9H2,1H3,(H,25,28)(H,26,27,29)/t14-,15-/m0/s1.

What are the key properties of 3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione?

3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 464.92 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1S,3S)-3-[(5-chloropyrimidin-2-yl)amino]cyclopentyl]amino]-3-pyridinyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177336201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).