(2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine

C₄₉H₄₉F₃N₁₂O₂ — CID 157044390

About (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine

(2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine (PubChem CID 157044390) has the molecular formula C₄₉H₄₉F₃N₁₂O₂ and a molecular weight of 895.01 g/mol. Its IUPAC name is (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine.

Molecular Properties

• Compound Name: (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine
• PubChem CID: 157044390
• Molecular Formula: C₄₉H₄₉F₃N₁₂O₂
• Molecular Weight: 895.01 g/mol
• Exact Mass: 894.41
• IUPAC Name: (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine
• SMILES: Cc1cc2c(-c3ccc(F)cc3F)nc(N3CC(Cc4ccc(-c5nc(N6CCOC(c7cnn(C)c7)C6)nc6c5C=CC(C)(C)N6)c(F)c4)O[C@H](c4cnn(C5CC5)c4)C3)nc2nc1C
• InChI: InChI=1S/C49H49F3N12O2/c1-27-16-38-44(36-11-7-32(50)19-40(36)52)57-48(58-45(38)55-28(27)2)63-24-34(66-42(26-63)31-21-54-64(23-31)33-8-9-33)17-29-6-10-35(39(51)18-29)43-37-12-13-49(3,4)60-46(37)59-47(56-43)62-14-15-65-41(25-62)30-20-53-61(5)22-30/h6-7,10-13,16,18-23,33-34,41-42H,8-9,14-15,17,24-26H2,1-5H3,(H,56,59,60)/t34?,41?,42-/m0/s1
• InChIKey: DHDBFWVZEXMKNC-AAWJMGPTSA-N
• XLogP: 8.43
• TPSA: 137.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.01
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine?

The IUPAC name of (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine (CID 157044390) is (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine.

What is the SMILES notation for (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine?

The canonical SMILES for (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine is Cc1cc2c(-c3ccc(F)cc3F)nc(N3CC(Cc4ccc(-c5nc(N6CCOC(c7cnn(C)c7)C6)nc6c5C=CC(C)(C)N6)c(F)c4)O[C@H](c4cnn(C5CC5)c4)C3)nc2nc1C.

What is the InChIKey of (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine?

The InChIKey is DHDBFWVZEXMKNC-AAWJMGPTSA-N. The full InChI is InChI=1S/C49H49F3N12O2/c1-27-16-38-44(36-11-7-32(50)19-40(36)52)57-48(58-45(38)55-28(27)2)63-24-34(66-42(26-63)31-21-54-64(23-31)33-8-9-33)17-29-6-10-35(39(51)18-29)43-37-12-13-49(3,4)60-46(37)59-47(56-43)62-14-15-65-41(25-62)30-20-53-61(5)22-30/h6-7,10-13,16,18-23,33-34,41-42H,8-9,14-15,17,24-26H2,1-5H3,(H,56,59,60)/t34?,41?,42-/m0/s1.

What are the key properties of (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine?

(2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine has a molecular weight of 895.01 g/mol, XLogP of 8.43, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(1-cyclopropylpyrazol-4-yl)-4-[4-(2,4-difluorophenyl)-6,7-dimethylpyrido[2,3-d]pyrimidin-2-yl]-6-[[4-[7,7-dimethyl-2-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]-8H-pyrido[2,3-d]pyrimidin-4-yl]-3-fluorophenyl]methyl]morpholine is sourced from PubChem (CID 157044390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157044390 — identifiers, structure, computed properties (public domain)

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