1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one

C28H29F2N7O4 — CID 170305588

About 1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one

1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one (PubChem CID 170305588) has the molecular formula C28H29F2N7O4 and a molecular weight of 565.58 g/mol. Its IUPAC name is 1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one
• PubChem CID: 170305588
• Molecular Formula: C28H29F2N7O4
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.22
• IUPAC Name: 1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one
• SMILES: COc1ccc(CNc2cc(Nc3cc(OC4CC4)c(-c4cnn(CC(C)=O)c4)cn3)nc(C(F)F)n2)c(OC)c1
• InChI: InChI=1S/C28H29F2N7O4/c1-16(38)14-37-15-18(12-33-37)21-13-32-24(9-23(21)41-19-6-7-19)34-26-10-25(35-28(36-26)27(29)30)31-11-17-4-5-20(39-2)8-22(17)40-3/h4-5,8-10,12-13,15,19,27H,6-7,11,14H2,1-3H3,(H2,31,32,34,35,36)
• InChIKey: SXZOGORASAOWSS-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 125.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one?

The IUPAC name of 1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one (CID 170305588) is 1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one.

What is the SMILES notation for 1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one?

The canonical SMILES for 1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one is COc1ccc(CNc2cc(Nc3cc(OC4CC4)c(-c4cnn(CC(C)=O)c4)cn3)nc(C(F)F)n2)c(OC)c1.

What is the InChIKey of 1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one?

The InChIKey is SXZOGORASAOWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O4/c1-16(38)14-37-15-18(12-33-37)21-13-32-24(9-23(21)41-19-6-7-19)34-26-10-25(35-28(36-26)27(29)30)31-11-17-4-5-20(39-2)8-22(17)40-3/h4-5,8-10,12-13,15,19,27H,6-7,11,14H2,1-3H3,(H2,31,32,34,35,36).

What are the key properties of 1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one?

1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one has a molecular weight of 565.58 g/mol, XLogP of 5.18, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]propan-2-one is sourced from PubChem (CID 170305588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).