2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C24H29ClN6O3S — CID 59737649

IUPAC2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCCOc1cc(N2CC[C@@H](C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC)n1
InChIInChI=1S/C24H29ClN6O3S/c1-4-34-21-13-17(31-12-11-16(2)15-31)9-10-19(21)29-24-27-14-18(25)23(30-24)28-20-7-5-6-8-22(20)35(32,33)26-3/h5-10,13-14,16,26H,4,11-12,15H2,1-3H3,(H2,27,28,29,30)/t16-/m1/s1
InChIKeyMBAFCWOWSAVQCT-MRXNPFEDSA-N
MW517.06 g/mol
LogP4.77
Rot. Bonds9

About 2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 59737649) has the molecular formula C24H29ClN6O3S and a molecular weight of 517.06 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID59737649
Molecular FormulaC24H29ClN6O3S
Molecular Weight517.06 g/mol
Exact Mass516.17
IUPAC Name2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCCOc1cc(N2CC[C@@H](C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC)n1
InChIInChI=1S/C24H29ClN6O3S/c1-4-34-21-13-17(31-12-11-16(2)15-31)9-10-19(21)29-24-27-14-18(25)23(30-24)28-20-7-5-6-8-22(20)35(32,33)26-3/h5-10,13-14,16,26H,4,11-12,15H2,1-3H3,(H2,27,28,29,30)/t16-/m1/s1
InChIKeyMBAFCWOWSAVQCT-MRXNPFEDSA-N
XLogP4.77
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.06
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[[5-chloro-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-ethoxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 59737632
2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 59737770
2-[[5-chloro-2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-(2-methylpropyl)benzenesulfonamide
CID 58235627
1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-ethoxyphenyl]piperidine-3-carboxamide
CID 59737689
5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine
CID 58235721
2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58235930
2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 11706885
2-[[2-[2-(cyclopropylmethoxy)-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-iodopyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70797496
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
CID 11758267
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
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
2-[[2-(2-ethoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 11698740

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 59737649) is 2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CCOc1cc(N2CC[C@@H](C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)NC)n1.
What is the InChIKey of 2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is MBAFCWOWSAVQCT-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29ClN6O3S/c1-4-34-21-13-17(31-12-11-16(2)15-31)9-10-19(21)29-24-27-14-18(25)23(30-24)28-20-7-5-6-8-22(20)35(32,33)26-3/h5-10,13-14,16,26H,4,11-12,15H2,1-3H3,(H2,27,28,29,30)/t16-/m1/s1.
What are the key properties of 2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 517.06 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-ethoxy-4-[(3R)-3-methylpyrrolidin-1-yl]anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 59737649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).