N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide

C18H19ClFN7O2S — CID 19709128

IUPACN-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1
InChIInChI=1S/C18H19ClFN7O2S/c1-30(28,29)26-12-3-2-6-27(9-12)18-21-8-15-16(25-18)17(23-10-22-15)24-11-4-5-14(20)13(19)7-11/h4-5,7-8,10,12,26H,2-3,6,9H2,1H3,(H,22,23,24)
InChIKeyURJHEXIGFQSYEC-UHFFFAOYSA-N
MW451.92 g/mol
LogP2.47
Rot. Bonds5

About N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide

N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide (PubChem CID 19709128) has the molecular formula C18H19ClFN7O2S and a molecular weight of 451.92 g/mol. Its IUPAC name is N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide
PubChem CID19709128
Molecular FormulaC18H19ClFN7O2S
Molecular Weight451.92 g/mol
Exact Mass451.10
IUPAC NameN-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1
InChIInChI=1S/C18H19ClFN7O2S/c1-30(28,29)26-12-3-2-6-27(9-12)18-21-8-15-16(25-18)17(23-10-22-15)24-11-4-5-14(20)13(19)7-11/h4-5,7-8,10,12,26H,2-3,6,9H2,1H3,(H,22,23,24)
InChIKeyURJHEXIGFQSYEC-UHFFFAOYSA-N
XLogP2.47
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide (CID 19709128) is N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CCCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)C1.
What is the InChIKey of N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide?
The InChIKey is URJHEXIGFQSYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN7O2S/c1-30(28,29)26-12-3-2-6-27(9-12)18-21-8-15-16(25-18)17(23-10-22-15)24-11-4-5-14(20)13(19)7-11/h4-5,7-8,10,12,26H,2-3,6,9H2,1H3,(H,22,23,24).
What are the key properties of N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide?
N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide has a molecular weight of 451.92 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 19709128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).