5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C26H34ClN5O3S — CID 134449972

IUPAC5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCNCC(C)(C)c1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
InChIInChI=1S/C26H34ClN5O3S/c1-16(2)36(33,34)23-11-9-8-10-20(23)30-24-19(27)14-29-25(32-24)31-21-12-17(3)18(13-22(21)35-7)26(4,5)15-28-6/h8-14,16,28H,15H2,1-7H3,(H2,29,30,31,32)
InChIKeyBYWPPTHPCWUJSH-UHFFFAOYSA-N
MW532.11 g/mol
LogP5.61
Rot. Bonds10

About 5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 134449972) has the molecular formula C26H34ClN5O3S and a molecular weight of 532.11 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID134449972
Molecular FormulaC26H34ClN5O3S
Molecular Weight532.11 g/mol
Exact Mass531.21
IUPAC Name5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCNCC(C)(C)c1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
InChIInChI=1S/C26H34ClN5O3S/c1-16(2)36(33,34)23-11-9-8-10-20(23)30-24-19(27)14-29-25(32-24)31-21-12-17(3)18(13-22(21)35-7)26(4,5)15-28-6/h8-14,16,28H,15H2,1-7H3,(H2,29,30,31,32)
InChIKeyBYWPPTHPCWUJSH-UHFFFAOYSA-N
XLogP5.61
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.11
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 134449972) is 5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CNCC(C)(C)c1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C.
What is the InChIKey of 5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is BYWPPTHPCWUJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O3S/c1-16(2)36(33,34)23-11-9-8-10-20(23)30-24-19(27)14-29-25(32-24)31-21-12-17(3)18(13-22(21)35-7)26(4,5)15-28-6/h8-14,16,28H,15H2,1-7H3,(H2,29,30,31,32).
What are the key properties of 5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 532.11 g/mol, XLogP of 5.61, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methoxy-5-methyl-4-[2-methyl-1-(methylamino)propan-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134449972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).