5-chloro-2-N-[5-methyl-4-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C33H42ClN5O4S — CID 138678712

IUPAC5-chloro-2-N-[5-methyl-4-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-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)cc1C1=CCN(C2CCOCC2)CC1
InChIInChI=1S/C33H42ClN5O4S/c1-21(2)43-30-19-26(24-10-14-39(15-11-24)25-12-16-42-17-13-25)23(5)18-29(30)37-33-35-20-27(34)32(38-33)36-28-8-6-7-9-31(28)44(40,41)22(3)4/h6-10,18-22,25H,11-17H2,1-5H3,(H2,35,36,37,38)
InChIKeyYWPHBSHEGTZPNS-UHFFFAOYSA-N
MW640.25 g/mol
LogP7.16
Rot. Bonds10

About 5-chloro-2-N-[5-methyl-4-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[5-methyl-4-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 138678712) has the molecular formula C33H42ClN5O4S and a molecular weight of 640.25 g/mol. Its IUPAC name is 5-chloro-2-N-[5-methyl-4-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-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-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID138678712
Molecular FormulaC33H42ClN5O4S
Molecular Weight640.25 g/mol
Exact Mass639.26
IUPAC Name5-chloro-2-N-[5-methyl-4-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-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)cc1C1=CCN(C2CCOCC2)CC1
InChIInChI=1S/C33H42ClN5O4S/c1-21(2)43-30-19-26(24-10-14-39(15-11-24)25-12-16-42-17-13-25)23(5)18-29(30)37-33-35-20-27(34)32(38-33)36-28-8-6-7-9-31(28)44(40,41)22(3)4/h6-10,18-22,25H,11-17H2,1-5H3,(H2,35,36,37,38)
InChIKeyYWPHBSHEGTZPNS-UHFFFAOYSA-N
XLogP7.16
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.25
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-chloro-2-N-[5-methyl-4-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-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-(oxan-4-yl)-3,6-dihydro-2H-pyridin-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-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 138678712) is 5-chloro-2-N-[5-methyl-4-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-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-(oxan-4-yl)-3,6-dihydro-2H-pyridin-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-(oxan-4-yl)-3,6-dihydro-2H-pyridin-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)cc1C1=CCN(C2CCOCC2)CC1.
What is the InChIKey of 5-chloro-2-N-[5-methyl-4-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is YWPHBSHEGTZPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN5O4S/c1-21(2)43-30-19-26(24-10-14-39(15-11-24)25-12-16-42-17-13-25)23(5)18-29(30)37-33-35-20-27(34)32(38-33)36-28-8-6-7-9-31(28)44(40,41)22(3)4/h6-10,18-22,25H,11-17H2,1-5H3,(H2,35,36,37,38).
What are the key properties of 5-chloro-2-N-[5-methyl-4-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[5-methyl-4-[1-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 640.25 g/mol, XLogP of 7.16, 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-(oxan-4-yl)-3,6-dihydro-2H-pyridin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 138678712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).