2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine

C30H35F2N7O5 — CID 170305748

IUPAC2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3cc(OC)c(-c4cnn(CCOC5CCCCO5)c4)cn3)nc(C(F)F)n2)c(OC)c1
InChIInChI=1S/C30H35F2N7O5/c1-40-21-8-7-19(23(12-21)41-2)15-33-26-14-27(38-30(37-26)29(31)32)36-25-13-24(42-3)22(17-34-25)20-16-35-39(18-20)9-11-44-28-6-4-5-10-43-28/h7-8,12-14,16-18,28-29H,4-6,9-11,15H2,1-3H3,(H2,33,34,36,37,38)
InChIKeyXVRQMJGDGQKEHQ-UHFFFAOYSA-N
MW611.65 g/mol
LogP5.60
Rot. Bonds14

About 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine

2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine (PubChem CID 170305748) has the molecular formula C30H35F2N7O5 and a molecular weight of 611.65 g/mol. Its IUPAC name is 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine
PubChem CID170305748
Molecular FormulaC30H35F2N7O5
Molecular Weight611.65 g/mol
Exact Mass611.27
IUPAC Name2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3cc(OC)c(-c4cnn(CCOC5CCCCO5)c4)cn3)nc(C(F)F)n2)c(OC)c1
InChIInChI=1S/C30H35F2N7O5/c1-40-21-8-7-19(23(12-21)41-2)15-33-26-14-27(38-30(37-26)29(31)32)36-25-13-24(42-3)22(17-34-25)20-16-35-39(18-20)9-11-44-28-6-4-5-10-43-28/h7-8,12-14,16-18,28-29H,4-6,9-11,15H2,1-3H3,(H2,33,34,36,37,38)
InChIKeyXVRQMJGDGQKEHQ-UHFFFAOYSA-N
XLogP5.60
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.65
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[1-(oxan-2-yl)-3-(oxan-2-yloxymethyl)pyrazol-5-yl]pyrimidin-2-amine
CID 90166107
3-(4-methoxypyridin-3-yl)-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 132013481
7-(2,5-difluorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]-8-methyl-2-[(3-methyl-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 150486463
2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine
CID 170305585
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
[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
Tert-butyl 3-[4-[6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-4-methoxy-3-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 170305622
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
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
4-N-[4-cyclopropyloxy-5-[1-[2-(methylamino)propyl]pyrazol-4-yl]-2-pyridinyl]-2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 170305654
2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-[1-[2-(dimethylamino)propyl]pyrazol-4-yl]-4-methoxy-2-pyridinyl]pyrimidine-4,6-diamine
CID 170305660
(2R)-2-[[4-[4-cyclopropyloxy-6-[[2-(difluoromethyl)-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidin-4-yl]amino]-3-pyridinyl]pyrazol-1-yl]methyl]azetidine-1-carboxylic acid
CID 170305682

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine (CID 170305748) is 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine is COc1ccc(CNc2cc(Nc3cc(OC)c(-c4cnn(CCOC5CCCCO5)c4)cn3)nc(C(F)F)n2)c(OC)c1.
What is the InChIKey of 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine?
The InChIKey is XVRQMJGDGQKEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O5/c1-40-21-8-7-19(23(12-21)41-2)15-33-26-14-27(38-30(37-26)29(31)32)36-25-13-24(42-3)22(17-34-25)20-16-35-39(18-20)9-11-44-28-6-4-5-10-43-28/h7-8,12-14,16-18,28-29H,4-6,9-11,15H2,1-3H3,(H2,33,34,36,37,38).
What are the key properties of 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine?
2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine has a molecular weight of 611.65 g/mol, XLogP of 5.60, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[4-methoxy-5-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]-2-pyridinyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 170305748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).