5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C34H47ClN6O3S — CID 59764577

IUPAC5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C34H47ClN6O3S/c1-22(2)44-31-20-27(25-11-17-41(18-12-25)26-13-15-40(6)16-14-26)24(5)19-30(31)38-34-36-21-28(35)33(39-34)37-29-9-7-8-10-32(29)45(42,43)23(3)4/h7-10,19-23,25-26H,11-18H2,1-6H3,(H2,36,37,38,39)
InChIKeyGHIBWMIFAQHEOV-UHFFFAOYSA-N
MW655.31 g/mol
LogP7.17
Rot. Bonds10

About 5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 59764577) has the molecular formula C34H47ClN6O3S and a molecular weight of 655.31 g/mol. Its IUPAC name is 5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID59764577
Molecular FormulaC34H47ClN6O3S
Molecular Weight655.31 g/mol
Exact Mass654.31
IUPAC Name5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C34H47ClN6O3S/c1-22(2)44-31-20-27(25-11-17-41(18-12-25)26-13-15-40(6)16-14-26)24(5)19-30(31)38-34-36-21-28(35)33(39-34)37-29-9-7-8-10-32(29)45(42,43)23(3)4/h7-10,19-23,25-26H,11-18H2,1-6H3,(H2,36,37,38,39)
InChIKeyGHIBWMIFAQHEOV-UHFFFAOYSA-N
XLogP7.17
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.31
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 59764577) is 5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of 5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is GHIBWMIFAQHEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47ClN6O3S/c1-22(2)44-31-20-27(25-11-17-41(18-12-25)26-13-15-40(6)16-14-26)24(5)19-30(31)38-34-36-21-28(35)33(39-34)37-29-9-7-8-10-32(29)45(42,43)23(3)4/h7-10,19-23,25-26H,11-18H2,1-6H3,(H2,36,37,38,39).
What are the key properties of 5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 655.31 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[5-methyl-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59764577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).