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

C25H30ClN5O4S — CID 134449973

IUPACN-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide
SMILESCOc1cc(C(C)(C)NC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H30ClN5O4S/c1-15(2)36(33,34)22-10-8-7-9-19(22)29-23-18(26)13-27-24(31-23)30-20-11-16(3)17(12-21(20)35-6)25(4,5)28-14-32/h7-15H,1-6H3,(H,28,32)(H2,27,29,30,31)
InChIKeyUZPCCONBZIFGNY-UHFFFAOYSA-N
MW532.07 g/mol
LogP5.10
Rot. Bonds10

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

N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide (PubChem CID 134449973) has the molecular formula C25H30ClN5O4S and a molecular weight of 532.07 g/mol. Its IUPAC name is N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide.

Molecular Properties

Compound NameN-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide
PubChem CID134449973
Molecular FormulaC25H30ClN5O4S
Molecular Weight532.07 g/mol
Exact Mass531.17
IUPAC NameN-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide
SMILESCOc1cc(C(C)(C)NC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C25H30ClN5O4S/c1-15(2)36(33,34)22-10-8-7-9-19(22)29-23-18(26)13-27-24(31-23)30-20-11-16(3)17(12-21(20)35-6)25(4,5)28-14-32/h7-15H,1-6H3,(H,28,32)(H2,27,29,30,31)
InChIKeyUZPCCONBZIFGNY-UHFFFAOYSA-N
XLogP5.10
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.07
LogP ≤ 55.10
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-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide?
The IUPAC name of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide (CID 134449973) is N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide.
What is the SMILES notation for N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide?
The canonical SMILES for N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide is COc1cc(C(C)(C)NC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide?
The InChIKey is UZPCCONBZIFGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O4S/c1-15(2)36(33,34)22-10-8-7-9-19(22)29-23-18(26)13-27-24(31-23)30-20-11-16(3)17(12-21(20)35-6)25(4,5)28-14-32/h7-15H,1-6H3,(H,28,32)(H2,27,29,30,31).
What are the key properties of N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide?
N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide has a molecular weight of 532.07 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]propan-2-yl]formamide is sourced from PubChem (CID 134449973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).