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

C28H32F2N8O5 — CID 170305609

IUPAC[1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCOc1ccc(CNc2cc(Nc3cc(OC)c(-c4cnn(CC(C)(C)NC(=O)O)c4)cn3)nc(C(F)F)n2)c(OC)c1
InChIInChI=1S/C28H32F2N8O5/c1-28(2,37-27(39)40)15-38-14-17(12-33-38)19-13-32-22(9-21(19)43-5)34-24-10-23(35-26(36-24)25(29)30)31-11-16-6-7-18(41-3)8-20(16)42-4/h6-10,12-14,25,37H,11,15H2,1-5H3,(H,39,40)(H2,31,32,34,35,36)
InChIKeyLXIQZCBXMWVIIA-UHFFFAOYSA-N
MW598.61 g/mol
LogP5.10
Rot. Bonds13

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

[1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid (PubChem CID 170305609) has the molecular formula C28H32F2N8O5 and a molecular weight of 598.61 g/mol. Its IUPAC name is [1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid
PubChem CID170305609
Molecular FormulaC28H32F2N8O5
Molecular Weight598.61 g/mol
Exact Mass598.25
IUPAC Name[1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid
SMILESCOc1ccc(CNc2cc(Nc3cc(OC)c(-c4cnn(CC(C)(C)NC(=O)O)c4)cn3)nc(C(F)F)n2)c(OC)c1
InChIInChI=1S/C28H32F2N8O5/c1-28(2,37-27(39)40)15-38-14-17(12-33-38)19-13-32-22(9-21(19)43-5)34-24-10-23(35-26(36-24)25(29)30)31-11-16-6-7-18(41-3)8-20(16)42-4/h6-10,12-14,25,37H,11,15H2,1-5H3,(H,39,40)(H2,31,32,34,35,36)
InChIKeyLXIQZCBXMWVIIA-UHFFFAOYSA-N
XLogP5.10
TPSA157.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid 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-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid?
The IUPAC name of [1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid (CID 170305609) is [1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid is COc1ccc(CNc2cc(Nc3cc(OC)c(-c4cnn(CC(C)(C)NC(=O)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-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid?
The InChIKey is LXIQZCBXMWVIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O5/c1-28(2,37-27(39)40)15-38-14-17(12-33-38)19-13-32-22(9-21(19)43-5)34-24-10-23(35-26(36-24)25(29)30)31-11-16-6-7-18(41-3)8-20(16)42-4/h6-10,12-14,25,37H,11,15H2,1-5H3,(H,39,40)(H2,31,32,34,35,36).
What are the key properties of [1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid?
[1-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid has a molecular weight of 598.61 g/mol, XLogP of 5.10, 13 rotatable bonds, 4 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-methoxy-3-pyridinyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid is sourced from PubChem (CID 170305609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).