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

C27H28F5N7O4 — CID 170305644

IUPAC1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1ccc(CNc2cc(Nc3cc(OC(F)(F)F)c(-c4cnn(CC(C)(C)O)c4)cn3)nc(C(F)F)n2)c(OC)c1
InChIInChI=1S/C27H28F5N7O4/c1-26(2,40)14-39-13-16(11-35-39)18-12-34-21(8-20(18)43-27(30,31)32)36-23-9-22(37-25(38-23)24(28)29)33-10-15-5-6-17(41-3)7-19(15)42-4/h5-9,11-13,24,40H,10,14H2,1-4H3,(H2,33,34,36,37,38)
InChIKeyMTRYMMHAKZLUSN-UHFFFAOYSA-N
MW609.56 g/mol
LogP5.72
Rot. Bonds12

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

1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 170305644) has the molecular formula C27H28F5N7O4 and a molecular weight of 609.56 g/mol. Its IUPAC name is 1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID170305644
Molecular FormulaC27H28F5N7O4
Molecular Weight609.56 g/mol
Exact Mass609.21
IUPAC Name1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1ccc(CNc2cc(Nc3cc(OC(F)(F)F)c(-c4cnn(CC(C)(C)O)c4)cn3)nc(C(F)F)n2)c(OC)c1
InChIInChI=1S/C27H28F5N7O4/c1-26(2,40)14-39-13-16(11-35-39)18-12-34-21(8-20(18)43-27(30,31)32)36-23-9-22(37-25(38-23)24(28)29)33-10-15-5-6-17(41-3)7-19(15)42-4/h5-9,11-13,24,40H,10,14H2,1-4H3,(H2,33,34,36,37,38)
InChIKeyMTRYMMHAKZLUSN-UHFFFAOYSA-N
XLogP5.72
TPSA128.47 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500609.56
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-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-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 170305644) is 1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol is COc1ccc(CNc2cc(Nc3cc(OC(F)(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-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is MTRYMMHAKZLUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F5N7O4/c1-26(2,40)14-39-13-16(11-35-39)18-12-34-21(8-20(18)43-27(30,31)32)36-23-9-22(37-25(38-23)24(28)29)33-10-15-5-6-17(41-3)7-19(15)42-4/h5-9,11-13,24,40H,10,14H2,1-4H3,(H2,33,34,36,37,38).
What are the key properties of 1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 609.56 g/mol, XLogP of 5.72, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-(trifluoromethoxy)-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 170305644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).