N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide

C24H26N8O3S — CID 145360580

IUPACN-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide
SMILESCN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(NS(C)(=O)=O)cc5)c4n3)cc2)CC1
InChIInChI=1S/C24H26N8O3S/c1-30-11-13-31(14-12-30)19-7-3-17(4-8-19)27-24-26-15-21-23(28-24)32(22(33)16-25-21)20-9-5-18(6-10-20)29-36(2,34)35/h3-10,15-16,29H,11-14H2,1-2H3,(H,26,27,28)
InChIKeyXJKPEXCADVGMBD-UHFFFAOYSA-N
MW506.59 g/mol
LogP2.04
Rot. Bonds6

About N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide

N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide (PubChem CID 145360580) has the molecular formula C24H26N8O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide
PubChem CID145360580
Molecular FormulaC24H26N8O3S
Molecular Weight506.59 g/mol
Exact Mass506.18
IUPAC NameN-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide
SMILESCN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(NS(C)(=O)=O)cc5)c4n3)cc2)CC1
InChIInChI=1S/C24H26N8O3S/c1-30-11-13-31(14-12-30)19-7-3-17(4-8-19)27-24-26-15-21-23(28-24)32(22(33)16-25-21)20-9-5-18(6-10-20)29-36(2,34)35/h3-10,15-16,29H,11-14H2,1-2H3,(H,26,27,28)
InChIKeyXJKPEXCADVGMBD-UHFFFAOYSA-N
XLogP2.04
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Urea isostere 16
CID 5329822
8-Ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330223
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 64
CID 5330250
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 65
CID 5330251
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 66
CID 5330252
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 68
CID 5330254
8-cyclohexyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330256
Pyrido[2,3-d]pyrimidin-7-one 6
CID 5330334
Pyrido[2,3-d]pyrimidin-7-one 13
CID 5330340
Pyrido[2,3-d]pyrimidin-7-one 16
CID 5330343
BRD4-Kinases-IN-3
CID 124081170
CID 131801160
CID 131801160

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide (CID 145360580) is N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide is CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5ccc(NS(C)(=O)=O)cc5)c4n3)cc2)CC1.
What is the InChIKey of N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide?
The InChIKey is XJKPEXCADVGMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O3S/c1-30-11-13-31(14-12-30)19-7-3-17(4-8-19)27-24-26-15-21-23(28-24)32(22(33)16-25-21)20-9-5-18(6-10-20)29-36(2,34)35/h3-10,15-16,29H,11-14H2,1-2H3,(H,26,27,28).
What are the key properties of N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide?
N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide has a molecular weight of 506.59 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopteridin-8-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 145360580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).