N-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

C19H16ClF2N7O4S — CID 170437602

IUPACN-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(N2CN(C)c3nc(N)ncc3C2=O)c1F
InChIInChI=1S/C19H16ClF2N7O4S/c1-28-8-29(18(30)10-7-25-19(23)26-16(10)28)15-11(21)3-4-12(14(15)22)27-34(31,32)13-5-9(20)6-24-17(13)33-2/h3-7,27H,8H2,1-2H3,(H2,23,25,26)
InChIKeyKYRREEPKLRGBAV-UHFFFAOYSA-N
MW511.90 g/mol
LogP2.25
Rot. Bonds5

About N-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide

N-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (PubChem CID 170437602) has the molecular formula C19H16ClF2N7O4S and a molecular weight of 511.90 g/mol. Its IUPAC name is N-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
PubChem CID170437602
Molecular FormulaC19H16ClF2N7O4S
Molecular Weight511.90 g/mol
Exact Mass511.06
IUPAC NameN-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(N2CN(C)c3nc(N)ncc3C2=O)c1F
InChIInChI=1S/C19H16ClF2N7O4S/c1-28-8-29(18(30)10-7-25-19(23)26-16(10)28)15-11(21)3-4-12(14(15)22)27-34(31,32)13-5-9(20)6-24-17(13)33-2/h3-7,27H,8H2,1-2H3,(H2,23,25,26)
InChIKeyKYRREEPKLRGBAV-UHFFFAOYSA-N
XLogP2.25
TPSA143.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.90
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The IUPAC name of N-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide (CID 170437602) is N-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for N-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for N-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(N2CN(C)c3nc(N)ncc3C2=O)c1F.
What is the InChIKey of N-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
The InChIKey is KYRREEPKLRGBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N7O4S/c1-28-8-29(18(30)10-7-25-19(23)26-16(10)28)15-11(21)3-4-12(14(15)22)27-34(31,32)13-5-9(20)6-24-17(13)33-2/h3-7,27H,8H2,1-2H3,(H2,23,25,26).
What are the key properties of N-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide?
N-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide has a molecular weight of 511.90 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-6-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 170437602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).