1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol

C27H29F4N7O4 — CID 170305630

IUPAC1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1ccc(CNc2cc(Nc3cc(OC(F)F)c(-c4cnn(CC(C)(C)O)c4)cn3)nc(C(F)F)n2)c(OC)c1
InChIInChI=1S/C27H29F4N7O4/c1-27(2,39)14-38-13-16(11-34-38)18-12-33-21(8-20(18)42-26(30)31)35-23-9-22(36-25(37-23)24(28)29)32-10-15-5-6-17(40-3)7-19(15)41-4/h5-9,11-13,24,26,39H,10,14H2,1-4H3,(H2,32,33,35,36,37)
InChIKeyHFVBZYHRVYYXQG-UHFFFAOYSA-N
MW591.57 g/mol
LogP5.42
Rot. Bonds13

About 1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 170305630) has the molecular formula C27H29F4N7O4 and a molecular weight of 591.57 g/mol. Its IUPAC name is 1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID170305630
Molecular FormulaC27H29F4N7O4
Molecular Weight591.57 g/mol
Exact Mass591.22
IUPAC Name1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1ccc(CNc2cc(Nc3cc(OC(F)F)c(-c4cnn(CC(C)(C)O)c4)cn3)nc(C(F)F)n2)c(OC)c1
InChIInChI=1S/C27H29F4N7O4/c1-27(2,39)14-38-13-16(11-34-38)18-12-33-21(8-20(18)42-26(30)31)35-23-9-22(36-25(37-23)24(28)29)32-10-15-5-6-17(40-3)7-19(15)41-4/h5-9,11-13,24,26,39H,10,14H2,1-4H3,(H2,32,33,35,36,37)
InChIKeyHFVBZYHRVYYXQG-UHFFFAOYSA-N
XLogP5.42
TPSA128.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.57
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 170305630) is 1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol is COc1ccc(CNc2cc(Nc3cc(OC(F)F)c(-c4cnn(CC(C)(C)O)c4)cn3)nc(C(F)F)n2)c(OC)c1.
What is the InChIKey of 1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is HFVBZYHRVYYXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N7O4/c1-27(2,39)14-38-13-16(11-34-38)18-12-33-21(8-20(18)42-26(30)31)35-23-9-22(36-25(37-23)24(28)29)32-10-15-5-6-17(40-3)7-19(15)41-4/h5-9,11-13,24,26,39H,10,14H2,1-4H3,(H2,32,33,35,36,37).
What are the key properties of 1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 591.57 g/mol, XLogP of 5.42, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(difluoromethoxy)-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 170305630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).