5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine

C30H38ClN5O4S — CID 11692889

IUPAC5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(OC2CCN(CC)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C2CCCCC2)n1
InChIInChI=1S/C30H38ClN5O4S/c1-3-36-17-16-22(20-36)40-21-14-15-25(27(18-21)39-4-2)34-30-32-19-24(31)29(35-30)33-26-12-8-9-13-28(26)41(37,38)23-10-6-5-7-11-23/h8-9,12-15,18-19,22-23H,3-7,10-11,16-17,20H2,1-2H3,(H2,32,33,34,35)
InChIKeyOKDHHDBEUVQRRC-UHFFFAOYSA-N
MW600.19 g/mol
LogP6.60
Rot. Bonds11

About 5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine (PubChem CID 11692889) has the molecular formula C30H38ClN5O4S and a molecular weight of 600.19 g/mol. Its IUPAC name is 5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine
PubChem CID11692889
Molecular FormulaC30H38ClN5O4S
Molecular Weight600.19 g/mol
Exact Mass599.23
IUPAC Name5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(OC2CCN(CC)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C2CCCCC2)n1
InChIInChI=1S/C30H38ClN5O4S/c1-3-36-17-16-22(20-36)40-21-14-15-25(27(18-21)39-4-2)34-30-32-19-24(31)29(35-30)33-26-12-8-9-13-28(26)41(37,38)23-10-6-5-7-11-23/h8-9,12-15,18-19,22-23H,3-7,10-11,16-17,20H2,1-2H3,(H2,32,33,34,35)
InChIKeyOKDHHDBEUVQRRC-UHFFFAOYSA-N
XLogP6.60
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.19
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 11706885
2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58235930
[4-[[5-chloro-4-(2-cyclohexylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]-morpholin-4-ylmethanone
CID 58235658
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737771
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
CID 58235769
5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine
CID 58235581
2-[[5-chloro-2-[2-ethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]-methylamino]-N-cyclopentylbenzenesulfonamide
CID 67208557
2-N-[2-ethoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-iodo-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 70797503
2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 59737649
2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 59737770
5-chloro-2-N-[2-ethoxy-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 58235924
N-[5-chloro-4-(2-cyclopentylsulfonylanilino)pyrimidin-2-yl]hydroxylamine
CID 143003266

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine (CID 11692889) is 5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine is CCOc1cc(OC2CCN(CC)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C2CCCCC2)n1.
What is the InChIKey of 5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine?
The InChIKey is OKDHHDBEUVQRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O4S/c1-3-36-17-16-22(20-36)40-21-14-15-25(27(18-21)39-4-2)34-30-32-19-24(31)29(35-30)33-26-12-8-9-13-28(26)41(37,38)23-10-6-5-7-11-23/h8-9,12-15,18-19,22-23H,3-7,10-11,16-17,20H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine has a molecular weight of 600.19 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11692889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).