2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine

C24H22F5N7O3 — CID 170305585

IUPAC2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3cc(OC(F)(F)F)c(-c4cnn(C)c4)cn3)nc(C(F)F)n2)c(OC)c1
InChIInChI=1S/C24H22F5N7O3/c1-36-12-14(10-32-36)16-11-31-19(7-18(16)39-24(27,28)29)33-21-8-20(34-23(35-21)22(25)26)30-9-13-4-5-15(37-2)6-17(13)38-3/h4-8,10-12,22H,9H2,1-3H3,(H2,30,31,33,34,35)
InChIKeyQZEVTRMZAUTPRP-UHFFFAOYSA-N
MW551.48 g/mol
LogP5.48
Rot. Bonds10

About 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine

2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine (PubChem CID 170305585) has the molecular formula C24H22F5N7O3 and a molecular weight of 551.48 g/mol. Its IUPAC name is 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine
PubChem CID170305585
Molecular FormulaC24H22F5N7O3
Molecular Weight551.48 g/mol
Exact Mass551.17
IUPAC Name2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2cc(Nc3cc(OC(F)(F)F)c(-c4cnn(C)c4)cn3)nc(C(F)F)n2)c(OC)c1
InChIInChI=1S/C24H22F5N7O3/c1-36-12-14(10-32-36)16-11-31-19(7-18(16)39-24(27,28)29)33-21-8-20(34-23(35-21)22(25)26)30-9-13-4-5-15(37-2)6-17(13)38-3/h4-8,10-12,22H,9H2,1-3H3,(H2,30,31,33,34,35)
InChIKeyQZEVTRMZAUTPRP-UHFFFAOYSA-N
XLogP5.48
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine?
The IUPAC name of 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) is 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine is COc1ccc(CNc2cc(Nc3cc(OC(F)(F)F)c(-c4cnn(C)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-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine?
The InChIKey is QZEVTRMZAUTPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N7O3/c1-36-12-14(10-32-36)16-11-31-19(7-18(16)39-24(27,28)29)33-21-8-20(34-23(35-21)22(25)26)30-9-13-4-5-15(37-2)6-17(13)38-3/h4-8,10-12,22H,9H2,1-3H3,(H2,30,31,33,34,35).
What are the key properties of 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine?
2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine has a molecular weight of 551.48 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-6-N-[(2,4-dimethoxyphenyl)methyl]-4-N-[5-(1-methylpyrazol-4-yl)-4-(trifluoromethoxy)-2-pyridinyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 170305585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).