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

C19H21ClFN7O2S — CID 18967420

IUPACN-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1)S(C)(=O)=O
InChIInChI=1S/C19H21ClFN7O2S/c1-27(31(2,29)30)13-5-7-28(8-6-13)19-22-10-16-17(26-19)18(24-11-23-16)25-12-3-4-15(21)14(20)9-12/h3-4,9-11,13H,5-8H2,1-2H3,(H,23,24,25)
InChIKeyVEXOTPQFSNGEHR-UHFFFAOYSA-N
MW465.94 g/mol
LogP2.82
Rot. Bonds5

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

N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-methylmethanesulfonamide (PubChem CID 18967420) has the molecular formula C19H21ClFN7O2S and a molecular weight of 465.94 g/mol. Its IUPAC name is N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-methylmethanesulfonamide
PubChem CID18967420
Molecular FormulaC19H21ClFN7O2S
Molecular Weight465.94 g/mol
Exact Mass465.11
IUPAC NameN-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-methylmethanesulfonamide
SMILESCN(C1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1)S(C)(=O)=O
InChIInChI=1S/C19H21ClFN7O2S/c1-27(31(2,29)30)13-5-7-28(8-6-13)19-22-10-16-17(26-19)18(24-11-23-16)25-12-3-4-15(21)14(20)9-12/h3-4,9-11,13H,5-8H2,1-2H3,(H,23,24,25)
InChIKeyVEXOTPQFSNGEHR-UHFFFAOYSA-N
XLogP2.82
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Falnidamol
CID 6918508
SD-208
CID 10316032
4-N-(3-chlorophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328373
Bibx 1382 dihydrochloride
CID 46861540
N-[4-[(3-chloro-4-fluorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-5-(4-methyl-1-piperazinyl)-2-pentynamide
CID 11518389
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-fluorophenyl)amino]pyrido[3,4-d]pyrimidin-6-yl]-5-(1-piperidinyl)-2-pentynamide
CID 11604864
5-HT6R antagonist CPPQ
CID 162656068
N4-(3-chloro-4-fluorophenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 10851012
N-(3-chloro-4-fluorophenyl)-6-[4-(diethylaminomethyl)-1-piperidinyl]-4-pyrimido[5,4-d]pyrimidinamine
CID 17756796
2-(5-Chloro-2-fluorophenyl)-4-(3-ethyl-4-pyridylamino)pteridine
CID 44432057

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-methylmethanesulfonamide (CID 18967420) is N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-methylmethanesulfonamide is CN(C1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1)S(C)(=O)=O.
What is the InChIKey of N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
The InChIKey is VEXOTPQFSNGEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN7O2S/c1-27(31(2,29)30)13-5-7-28(8-6-13)19-22-10-16-17(26-19)18(24-11-23-16)25-12-3-4-15(21)14(20)9-12/h3-4,9-11,13H,5-8H2,1-2H3,(H,23,24,25).
What are the key properties of N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-methylmethanesulfonamide?
N-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-N-methylmethanesulfonamide has a molecular weight of 465.94 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 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-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 18967420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).