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

C16H17ClFN7O2S — CID 18967459

IUPACN-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C16H17ClFN7O2S/c1-28(26,27)23-6-2-5-19-16-20-8-13-14(25-16)15(22-9-21-13)24-10-3-4-12(18)11(17)7-10/h3-4,7-9,23H,2,5-6H2,1H3,(H,19,20,25)(H,21,22,24)
InChIKeyWZMUUNLRVSHSBB-UHFFFAOYSA-N
MW425.88 g/mol
LogP2.31
Rot. Bonds8

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

N-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide (PubChem CID 18967459) has the molecular formula C16H17ClFN7O2S and a molecular weight of 425.88 g/mol. Its IUPAC name is N-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide
PubChem CID18967459
Molecular FormulaC16H17ClFN7O2S
Molecular Weight425.88 g/mol
Exact Mass425.08
IUPAC NameN-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C16H17ClFN7O2S/c1-28(26,27)23-6-2-5-19-16-20-8-13-14(25-16)15(22-9-21-13)24-10-3-4-12(18)11(17)7-10/h3-4,7-9,23H,2,5-6H2,1H3,(H,19,20,25)(H,21,22,24)
InChIKeyWZMUUNLRVSHSBB-UHFFFAOYSA-N
XLogP2.31
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide with MolForge

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Related Compounds

Falnidamol
CID 6918508
4-N-(3-chlorophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328373
EGFR/ErbB-2/ErbB-4 inhibitor
CID 11566580
N-(3-Chloro-4-(((2-(methylamino)-6-(pyridin-2-yl)pyrimidin-4-yl)amino)methyl)phenyl)methanesulfonamide
CID 91826086
Bibx 1382 dihydrochloride
CID 46861540
N-[4-(3-Chloro-4-fluoro-phenylamino)-pyrido[3,4-d]pyrimidin-6-yl]-acrylamide
CID 10759828
4-Anilinopyrimido[5,4-d]pyrimidine deriv. 4c
CID 5328333
N-(3-(((2-(6-Chloro-7-fluoro-1H-benzo[d]imidazol-2-yl)pyrimidin-4-yl)amino)methyl)pyridin-2-yl)-N-methylmethanesulfonamide
CID 162368309
N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
CID 164809124
N-[4-(3-Chloro-4-fluoro-phenylamino)-pyrido[3,2-d]pyrimidin-6-yl]-acrylamide
CID 10854884
(E)-N-[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
CID 134150417
5-HT6R antagonist CPPQ
CID 162656068

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide (CID 18967459) is N-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of N-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide?
The InChIKey is WZMUUNLRVSHSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN7O2S/c1-28(26,27)23-6-2-5-19-16-20-8-13-14(25-16)15(22-9-21-13)24-10-3-4-12(18)11(17)7-10/h3-4,7-9,23H,2,5-6H2,1H3,(H,19,20,25)(H,21,22,24).
What are the key properties of N-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide?
N-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide has a molecular weight of 425.88 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]methanesulfonamide is sourced from PubChem (CID 18967459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).