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

C29H37ClN6O4S — CID 155489930

IUPAC5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H37ClN6O4S/c1-20(2)41(37,38)27-7-5-4-6-25(27)32-28-23(30)19-31-29(34-28)33-24-9-8-22(18-26(24)39-3)35-12-10-21(11-13-35)36-14-16-40-17-15-36/h4-9,18-21H,10-17H2,1-3H3,(H2,31,32,33,34)
InChIKeyMCFOPQWYUKNXGO-UHFFFAOYSA-N
MW601.17 g/mol
LogP5.11
Rot. Bonds9

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

5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 155489930) has the molecular formula C29H37ClN6O4S and a molecular weight of 601.17 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID155489930
Molecular FormulaC29H37ClN6O4S
Molecular Weight601.17 g/mol
Exact Mass600.23
IUPAC Name5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C29H37ClN6O4S/c1-20(2)41(37,38)27-7-5-4-6-25(27)32-28-23(30)19-31-29(34-28)33-24-9-8-22(18-26(24)39-3)35-12-10-21(11-13-35)36-14-16-40-17-15-36/h4-9,18-21H,10-17H2,1-3H3,(H2,31,32,33,34)
InChIKeyMCFOPQWYUKNXGO-UHFFFAOYSA-N
XLogP5.11
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.17
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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5-chloro-N4-(2-(isopropylsulfonyl)phenyl)-N2-(2-methoxy-4-(4-((4-methylpiperazin-1-yl)methyl)-1H-1,2,3-triazol-1-yl)phenyl)pyrimidine-2,4-diamine
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5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 155489930) is 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is MCFOPQWYUKNXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O4S/c1-20(2)41(37,38)27-7-5-4-6-25(27)32-28-23(30)19-31-29(34-28)33-24-9-8-22(18-26(24)39-3)35-12-10-21(11-13-35)36-14-16-40-17-15-36/h4-9,18-21H,10-17H2,1-3H3,(H2,31,32,33,34).
What are the key properties of 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 601.17 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155489930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).