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

C29H40N6O3S — CID 59764421

IUPAC5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
SMILESCC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC(=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)C)N
InChIInChI=1S/C29H40N6O3S/c1-17(2)38-25-16-22(21-11-13-31-14-12-21)19(5)15-24(25)33-29-34-27(30)20(6)28(35-29)32-23-9-7-8-10-26(23)39(36,37)18(3)4/h7-10,15-18,21,31H,11-14H2,1-6H3,(H4,30,32,33,34,35)
InChIKeySHODZQSYLCHLPF-UHFFFAOYSA-N
MW552.70 g/mol
LogP5.80
Rot. Bonds9

About 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

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 (PubChem CID 59764421) has the molecular formula C29H40N6O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
PubChem CID59764421
Molecular FormulaC29H40N6O3S
Molecular Weight552.70 g/mol
Exact Mass552.29
IUPAC Name5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4,6-triamine
SMILESCC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC(=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)C)N
InChIInChI=1S/C29H40N6O3S/c1-17(2)38-25-16-22(21-11-13-31-14-12-21)19(5)15-24(25)33-29-34-27(30)20(6)28(35-29)32-23-9-7-8-10-26(23)39(36,37)18(3)4/h7-10,15-18,21,31H,11-14H2,1-6H3,(H4,30,32,33,34,35)
InChIKeySHODZQSYLCHLPF-UHFFFAOYSA-N
XLogP5.80
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity862

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

Ceritinib
CID 57379345
N~6~-[5-Methyl-4-(1-Methylpiperidin-4-Yl)-2-(Propan-2-Yloxy)phenyl]-N~4~-[2-(Propan-2-Ylsulfonyl)phenyl]-2h-Pyrazolo[3,4-D]pyrimidine-4,6-Diamine
CID 25160544
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl-N2-(7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrimidine-2,4-diamine
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Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(7-isopropoxy-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrimidine-2,4-diamine
CID 102593972
5-chloro-2-N-(2-ethyl-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122186941
5-chloro-2-N-(3-ethyl-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122186943
2-[7-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
CID 122186949
5-chloro-2-N-(8-methoxy-2-piperidin-4-yl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122187040
5-chloro-2-N-[8-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122187042
5-chloro-2-N-[7-methoxy-2-(oxan-4-yl)-1,3,4,5-tetrahydro-2-benzazepin-8-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 122187043
2-N-(6-amino-3-methoxy-5,5-dimethyl-7,8-dihydro-6H-naphthalen-2-yl)-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127032122
Preparation of 5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 129048469

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC(=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)C)N.
What is the InChIKey of 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?
The InChIKey is SHODZQSYLCHLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3S/c1-17(2)38-25-16-22(21-11-13-31-14-12-21)19(5)15-24(25)33-29-34-27(30)20(6)28(35-29)32-23-9-7-8-10-26(23)39(36,37)18(3)4/h7-10,15-18,21,31H,11-14H2,1-6H3,(H4,30,32,33,34,35).
What are the key properties of 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?
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 has a molecular weight of 552.70 g/mol, XLogP of 5.80, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59764421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).