N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide

C23H26ClN5O4S — CID 134449985

IUPACN-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide
SMILESCOc1cc(CNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C23H26ClN5O4S/c1-14(2)34(31,32)21-8-6-5-7-18(21)27-22-17(24)12-26-23(29-22)28-19-9-15(3)16(11-25-13-30)10-20(19)33-4/h5-10,12-14H,11H2,1-4H3,(H,25,30)(H2,26,27,28,29)
InChIKeyJKEFKVZKYKUDGL-UHFFFAOYSA-N
MW504.01 g/mol
LogP4.36
Rot. Bonds10

About N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide

N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide (PubChem CID 134449985) has the molecular formula C23H26ClN5O4S and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide
PubChem CID134449985
Molecular FormulaC23H26ClN5O4S
Molecular Weight504.01 g/mol
Exact Mass503.14
IUPAC NameN-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide
SMILESCOc1cc(CNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C23H26ClN5O4S/c1-14(2)34(31,32)21-8-6-5-7-18(21)27-22-17(24)12-26-23(29-22)28-19-9-15(3)16(11-25-13-30)10-20(19)33-4/h5-10,12-14H,11H2,1-4H3,(H,25,30)(H2,26,27,28,29)
InChIKeyJKEFKVZKYKUDGL-UHFFFAOYSA-N
XLogP4.36
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide?
The IUPAC name of N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide (CID 134449985) is N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide.
What is the SMILES notation for N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide?
The canonical SMILES for N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide is COc1cc(CNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide?
The InChIKey is JKEFKVZKYKUDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S/c1-14(2)34(31,32)21-8-6-5-7-18(21)27-22-17(24)12-26-23(29-22)28-19-9-15(3)16(11-25-13-30)10-20(19)33-4/h5-10,12-14H,11H2,1-4H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide?
N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide has a molecular weight of 504.01 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide is sourced from PubChem (CID 134449985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).