(3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol

C25H29FN6O — CID 130352391

About (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol

(3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (PubChem CID 130352391) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
• PubChem CID: 130352391
• Molecular Formula: C25H29FN6O
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.24
• IUPAC Name: (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
• SMILES: Cc1cccnc1C1CCN(c2nc(C3(F)CC3)nc3cnc(N4CC[C@H](O)C4)cc23)CC1
• InChI: InChI=1S/C25H29FN6O/c1-16-3-2-9-27-22(16)17-4-10-31(11-5-17)23-19-13-21(32-12-6-18(33)15-32)28-14-20(19)29-24(30-23)25(26)7-8-25/h2-3,9,13-14,17-18,33H,4-8,10-12,15H2,1H3/t18-/m0/s1
• InChIKey: SUCATZIPCYBVMG-SFHVURJKSA-N
• XLogP: 3.64
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?

The IUPAC name of (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (CID 130352391) is (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.

What is the SMILES notation for (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?

The canonical SMILES for (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is Cc1cccnc1C1CCN(c2nc(C3(F)CC3)nc3cnc(N4CC[C@H](O)C4)cc23)CC1.

What is the InChIKey of (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?

The InChIKey is SUCATZIPCYBVMG-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-16-3-2-9-27-22(16)17-4-10-31(11-5-17)23-19-13-21(32-12-6-18(33)15-32)28-14-20(19)29-24(30-23)25(26)7-8-25/h2-3,9,13-14,17-18,33H,4-8,10-12,15H2,1H3/t18-/m0/s1.

What are the key properties of (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?

(3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol has a molecular weight of 448.55 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-(1-fluorocyclopropyl)-4-[4-(3-methyl-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 130352391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).