(3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol

C50H58F2N12O4 — CID 155283663

About (3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol

(3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (PubChem CID 155283663) has the molecular formula C50H58F2N12O4 and a molecular weight of 929.09 g/mol. Its IUPAC name is (3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
• PubChem CID: 155283663
• Molecular Formula: C50H58F2N12O4
• Molecular Weight: 929.09 g/mol
• Exact Mass: 928.47
• IUPAC Name: (3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol
• SMILES: COc1cccnc1C1CCN(c2nc(C3(F)CCC3c3ccc(OC)c(C4CCN(c5nc(C6(F)CC6)nc6cnc(N(C)CCO)cc56)CC4)n3)nc3cnc(N4CC[C@@H](O)C4)cc23)CC1
• InChI: InChI=1S/C50H58F2N12O4/c1-61(23-24-65)41-25-33-37(27-54-41)57-47(49(51)15-16-49)59-45(33)62-20-11-31(12-21-62)44-40(68-3)7-6-36(56-44)35-8-14-50(35,52)48-58-38-28-55-42(64-22-13-32(66)29-64)26-34(38)46(60-48)63-18-9-30(10-19-63)43-39(67-2)5-4-17-53-43/h4-7,17,25-28,30-32,35,65-66H,8-16,18-24,29H2,1-3H3/t32-,35?,50?/m1/s1
• InChIKey: UAEHSZGVMIWOHF-ULLKYNEISA-N
• XLogP: 6.64
• TPSA: 175.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.09
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?

The IUPAC name of (3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol (CID 155283663) is (3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol.

What is the SMILES notation for (3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?

The canonical SMILES for (3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is COc1cccnc1C1CCN(c2nc(C3(F)CCC3c3ccc(OC)c(C4CCN(c5nc(C6(F)CC6)nc6cnc(N(C)CCO)cc56)CC4)n3)nc3cnc(N4CC[C@@H](O)C4)cc23)CC1.

What is the InChIKey of (3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?

The InChIKey is UAEHSZGVMIWOHF-ULLKYNEISA-N. The full InChI is InChI=1S/C50H58F2N12O4/c1-61(23-24-65)41-25-33-37(27-54-41)57-47(49(51)15-16-49)59-45(33)62-20-11-31(12-21-62)44-40(68-3)7-6-36(56-44)35-8-14-50(35,52)48-58-38-28-55-42(64-22-13-32(66)29-64)26-34(38)46(60-48)63-18-9-30(10-19-63)43-39(67-2)5-4-17-53-43/h4-7,17,25-28,30-32,35,65-66H,8-16,18-24,29H2,1-3H3/t32-,35?,50?/m1/s1.

What are the key properties of (3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol?

(3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol has a molecular weight of 929.09 g/mol, XLogP of 6.64, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-[1-fluoro-2-[6-[1-[2-(1-fluorocyclopropyl)-6-[2-hydroxyethyl(methyl)amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-4-yl]-5-methoxy-2-pyridinyl]cyclobutyl]-4-[4-(3-methoxy-2-pyridinyl)piperidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 155283663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).