2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C34H50N6O3S — CID 71088587

IUPAC2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1[C@H]1CC[C@@H](N(C)C)C[C@@H]1N(C)C
InChIInChI=1S/C34H50N6O3S/c1-21(2)43-31-19-27(26-16-15-25(39(7)8)18-30(26)40(9)10)23(5)17-29(31)37-34-35-20-24(6)33(38-34)36-28-13-11-12-14-32(28)44(41,42)22(3)4/h11-14,17,19-22,25-26,30H,15-16,18H2,1-10H3,(H2,35,36,37,38)/t25-,26-,30+/m1/s1
InChIKeySKRODSHFMOTZJX-MQNCWCGJSA-N
MW622.88 g/mol
LogP6.68
Rot. Bonds11

About 2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 71088587) has the molecular formula C34H50N6O3S and a molecular weight of 622.88 g/mol. Its IUPAC name is 2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID71088587
Molecular FormulaC34H50N6O3S
Molecular Weight622.88 g/mol
Exact Mass622.37
IUPAC Name2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1[C@H]1CC[C@@H](N(C)C)C[C@@H]1N(C)C
InChIInChI=1S/C34H50N6O3S/c1-21(2)43-31-19-27(26-16-15-25(39(7)8)18-30(26)40(9)10)23(5)17-29(31)37-34-35-20-24(6)33(38-34)36-28-13-11-12-14-32(28)44(41,42)22(3)4/h11-14,17,19-22,25-26,30H,15-16,18H2,1-10H3,(H2,35,36,37,38)/t25-,26-,30+/m1/s1
InChIKeySKRODSHFMOTZJX-MQNCWCGJSA-N
XLogP6.68
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.88
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764054
5-chloro-2-N-[4-[(2R,5S)-5-(dimethylamino)piperidin-2-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58374574
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764604
5-iodo-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71088651
5-chloro-2-N-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764219
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25160544
6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
CID 166735114
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
CID 59764421
2-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]acetaldehyde
CID 87673119
5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59764494
5-chloro-2-N-[4-[(2S,6S)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 138678723
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 135211750

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 71088587) is 2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1[C@H]1CC[C@@H](N(C)C)C[C@@H]1N(C)C.
What is the InChIKey of 2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is SKRODSHFMOTZJX-MQNCWCGJSA-N. The full InChI is InChI=1S/C34H50N6O3S/c1-21(2)43-31-19-27(26-16-15-25(39(7)8)18-30(26)40(9)10)23(5)17-29(31)37-34-35-20-24(6)33(38-34)36-28-13-11-12-14-32(28)44(41,42)22(3)4/h11-14,17,19-22,25-26,30H,15-16,18H2,1-10H3,(H2,35,36,37,38)/t25-,26-,30+/m1/s1.
What are the key properties of 2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 622.88 g/mol, XLogP of 6.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71088587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).