5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C32H41N7O4S — CID 59764592

IUPAC5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1cc(CN2CCNCC2)no1
InChIInChI=1S/C32H41N7O4S/c1-20(2)42-29-15-22(5)25(28-16-24(38-43-28)19-39-13-11-33-12-14-39)17-27(29)36-32-34-18-23(6)31(37-32)35-26-9-7-8-10-30(26)44(40,41)21(3)4/h7-10,15-18,20-21,33H,11-14,19H2,1-6H3,(H2,34,35,36,37)
InChIKeyDBXCDRBYFPODTP-UHFFFAOYSA-N
MW619.79 g/mol
LogP5.61
Rot. Bonds11

About 5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 59764592) has the molecular formula C32H41N7O4S and a molecular weight of 619.79 g/mol. Its IUPAC name is 5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID59764592
Molecular FormulaC32H41N7O4S
Molecular Weight619.79 g/mol
Exact Mass619.29
IUPAC Name5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1cc(CN2CCNCC2)no1
InChIInChI=1S/C32H41N7O4S/c1-20(2)42-29-15-22(5)25(28-16-24(38-43-28)19-39-13-11-33-12-14-39)17-27(29)36-32-34-18-23(6)31(37-32)35-26-9-7-8-10-30(26)44(40,41)21(3)4/h7-10,15-18,20-21,33H,11-14,19H2,1-6H3,(H2,34,35,36,37)
InChIKeyDBXCDRBYFPODTP-UHFFFAOYSA-N
XLogP5.61
TPSA134.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 59764592) is 5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(OC(C)C)c(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1-c1cc(CN2CCNCC2)no1.
What is the InChIKey of 5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is DBXCDRBYFPODTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O4S/c1-20(2)42-29-15-22(5)25(28-16-24(38-43-28)19-39-13-11-33-12-14-39)17-27(29)36-32-34-18-23(6)31(37-32)35-26-9-7-8-10-30(26)44(40,41)21(3)4/h7-10,15-18,20-21,33H,11-14,19H2,1-6H3,(H2,34,35,36,37).
What are the key properties of 5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 619.79 g/mol, XLogP of 5.61, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-N-[4-methyl-5-[3-(piperazin-1-ylmethyl)-1,2-oxazol-5-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59764592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).