5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C28H32ClN5O3S — CID 130314796

IUPAC5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1=CCNCC1)OCCC2
InChIInChI=1S/C28H32ClN5O3S/c1-17(2)38(35,36)24-9-5-4-8-22(24)32-27-21(29)16-31-28(34-27)33-23-15-18(3)25(19-10-12-30-13-11-19)26-20(23)7-6-14-37-26/h4-5,8-10,15-17,30H,6-7,11-14H2,1-3H3,(H2,31,32,33,34)
InChIKeyXZSREEUCCHUEPG-UHFFFAOYSA-N
MW554.12 g/mol
LogP5.81
Rot. Bonds7

About 5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 130314796) has the molecular formula C28H32ClN5O3S and a molecular weight of 554.12 g/mol. Its IUPAC name is 5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID130314796
Molecular FormulaC28H32ClN5O3S
Molecular Weight554.12 g/mol
Exact Mass553.19
IUPAC Name5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1=CCNCC1)OCCC2
InChIInChI=1S/C28H32ClN5O3S/c1-17(2)38(35,36)24-9-5-4-8-22(24)32-27-21(29)16-31-28(34-27)33-23-15-18(3)25(19-10-12-30-13-11-19)26-20(23)7-6-14-37-26/h4-5,8-10,15-17,30H,6-7,11-14H2,1-3H3,(H2,31,32,33,34)
InChIKeyXZSREEUCCHUEPG-UHFFFAOYSA-N
XLogP5.81
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.12
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

5-(iodomethyl)-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 121260982
5-chloro-2-N-[5-methyl-2-propan-2-yloxy-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 130443433
5-(iodomethyl)-2-N-(7-methyl-8-piperidin-4-yl-3,4-dihydro-2H-chromen-5-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 121260981
5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 176671649
5-chloro-2-N-[4-[(2S,6S)-2,6-dimethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 138678723
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
5-chloro-2-N-[4-[(2S,6S)-2,6-diethyl-1,2,3,6-tetrahydropyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 138678675
5-chloro-2-N-(2,5-dimethylpyrazol-3-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235543
3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde
CID 90133971
5-chloro-2-N-[4-[(2R)-2,6-di(cyclobutyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 138712333
5-chloro-2-N-(7-methoxy-1-propan-2-yl-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048550

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 130314796) is 5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1=CCNCC1)OCCC2.
What is the InChIKey of 5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is XZSREEUCCHUEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O3S/c1-17(2)38(35,36)24-9-5-4-8-22(24)32-27-21(29)16-31-28(34-27)33-23-15-18(3)25(19-10-12-30-13-11-19)26-20(23)7-6-14-37-26/h4-5,8-10,15-17,30H,6-7,11-14H2,1-3H3,(H2,31,32,33,34).
What are the key properties of 5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 554.12 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[7-methyl-8-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydro-2H-chromen-5-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 130314796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).