2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine

C30H40FN7O — CID 167163751

IUPAC2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine
SMILESC=C1NCc2cccc(Nc3nc(Nc4ccc(N(C)CC(C)C(C)CN(C)C)c(F)c4OC)ncc3C)c21
InChIInChI=1S/C30H40FN7O/c1-18-14-33-30(36-29(18)34-23-11-9-10-22-15-32-21(4)26(22)23)35-24-12-13-25(27(31)28(24)39-8)38(7)17-20(3)19(2)16-37(5)6/h9-14,19-20,32H,4,15-17H2,1-3,5-8H3,(H2,33,34,35,36)
InChIKeyKXPBUZXVUVDIEL-UHFFFAOYSA-N
MW533.70 g/mol
LogP5.76
Rot. Bonds11

About 2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine

2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine (PubChem CID 167163751) has the molecular formula C30H40FN7O and a molecular weight of 533.70 g/mol. Its IUPAC name is 2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine
PubChem CID167163751
Molecular FormulaC30H40FN7O
Molecular Weight533.70 g/mol
Exact Mass533.33
IUPAC Name2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine
SMILESC=C1NCc2cccc(Nc3nc(Nc4ccc(N(C)CC(C)C(C)CN(C)C)c(F)c4OC)ncc3C)c21
InChIInChI=1S/C30H40FN7O/c1-18-14-33-30(36-29(18)34-23-11-9-10-22-15-32-21(4)26(22)23)35-24-12-13-25(27(31)28(24)39-8)38(7)17-20(3)19(2)16-37(5)6/h9-14,19-20,32H,4,15-17H2,1-3,5-8H3,(H2,33,34,35,36)
InChIKeyKXPBUZXVUVDIEL-UHFFFAOYSA-N
XLogP5.76
TPSA77.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

5-fluoro-6-[[5-methyl-4-[2-(2-methylpropylsulfonyl)anilino]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
CID 163997945
5-methyl-2-N,4-N-bis(2-methylphenyl)pyrimidine-2,4-diamine
CID 22060421
4-N-[2-(dimethylamino)phenyl]-2-N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-5-methylpyrimidine-2,4-diamine
CID 142365952
7-[[2-[2-(difluoromethoxy)-4-(4-piperazin-1-ylpiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 164568688
5-methyl-2-N,4-N-bis(2-phenylphenyl)pyrimidine-2,4-diamine
CID 22060710
2-N-ethyl-5-methyl-4-N-naphthalen-1-ylpyrimidine-2,4-diamine
CID 66792053
2-N,4-N-bis(2-chlorophenyl)-5-methylpyrimidine-2,4-diamine
CID 5271601
5-[[2-(2,4-difluoro-3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]-7-ethyl-3H-1,3-benzoxazol-2-one
CID 164838801
4-N-[2-(difluoromethoxy)phenyl]-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80754579
N-[3-[2-(2-fluoro-3-methylsulfanylanilino)-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 166669691
4-N-(2-ethoxyphenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80763275
2-N-(3,4-dimethoxy-5-methylphenyl)-5-methyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine;ethane;molecular hydrogen;hydrate
CID 143878744

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine (CID 167163751) is 2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine is C=C1NCc2cccc(Nc3nc(Nc4ccc(N(C)CC(C)C(C)CN(C)C)c(F)c4OC)ncc3C)c21.
What is the InChIKey of 2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is KXPBUZXVUVDIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN7O/c1-18-14-33-30(36-29(18)34-23-11-9-10-22-15-32-21(4)26(22)23)35-24-12-13-25(27(31)28(24)39-8)38(7)17-20(3)19(2)16-37(5)6/h9-14,19-20,32H,4,15-17H2,1-3,5-8H3,(H2,33,34,35,36).
What are the key properties of 2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine?
2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 533.70 g/mol, XLogP of 5.76, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[[4-(dimethylamino)-2,3-dimethylbutyl]-methylamino]-3-fluoro-2-methoxyphenyl]-5-methyl-4-N-(3-methylidene-1,2-dihydroisoindol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 167163751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).