N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphorylacetamide

C25H31ClN5O6PS — CID 164887523

IUPACN-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphorylacetamide
SMILESCCOP(=O)(CC(=O)Nc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1)OCC
InChIInChI=1S/C25H31ClN5O6PS/c1-5-36-38(33,37-6-2)16-23(32)28-18-11-13-19(14-12-18)29-25-27-15-20(26)24(31-25)30-21-9-7-8-10-22(21)39(34,35)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,28,32)(H2,27,29,30,31)
InChIKeyRLYCEWCQGDKGOQ-UHFFFAOYSA-N
MW596.05 g/mol
LogP6.00
Rot. Bonds13

About N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphorylacetamide

N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphorylacetamide (PubChem CID 164887523) has the molecular formula C25H31ClN5O6PS and a molecular weight of 596.05 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphorylacetamide.

Molecular Properties

Compound NameN-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphorylacetamide
PubChem CID164887523
Molecular FormulaC25H31ClN5O6PS
Molecular Weight596.05 g/mol
Exact Mass595.14
IUPAC NameN-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphorylacetamide
SMILESCCOP(=O)(CC(=O)Nc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1)OCC
InChIInChI=1S/C25H31ClN5O6PS/c1-5-36-38(33,37-6-2)16-23(32)28-18-11-13-19(14-12-18)29-25-27-15-20(26)24(31-25)30-21-9-7-8-10-22(21)39(34,35)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,28,32)(H2,27,29,30,31)
InChIKeyRLYCEWCQGDKGOQ-UHFFFAOYSA-N
XLogP6.00
TPSA148.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.05
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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]phenyl]-2-diethoxyphosphorylacetamide?
The IUPAC name of N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphorylacetamide (CID 164887523) is N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphorylacetamide.
What is the SMILES notation for N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphorylacetamide?
The canonical SMILES for N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphorylacetamide is CCOP(=O)(CC(=O)Nc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1)OCC.
What is the InChIKey of N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphorylacetamide?
The InChIKey is RLYCEWCQGDKGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN5O6PS/c1-5-36-38(33,37-6-2)16-23(32)28-18-11-13-19(14-12-18)29-25-27-15-20(26)24(31-25)30-21-9-7-8-10-22(21)39(34,35)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,28,32)(H2,27,29,30,31).
What are the key properties of N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphorylacetamide?
N-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-diethoxyphosphorylacetamide has a molecular weight of 596.05 g/mol, XLogP of 6.00, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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]phenyl]-2-diethoxyphosphorylacetamide is sourced from PubChem (CID 164887523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).