4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine

C22H25F4N7 — CID 176726100

IUPAC4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCNc1nc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCC(F)CC3)ncc2n1
InChIInChI=1S/C22H25F4N7/c1-12(13-7-14(22(24,25)26)9-16(27)8-13)30-20-17-10-19(33-5-3-15(23)4-6-33)29-11-18(17)31-21(28-2)32-20/h7-12,15H,3-6,27H2,1-2H3,(H2,28,30,31,32)
InChIKeyPHAFNMXXEPRGMF-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.78
Rot. Bonds5

About 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine

4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 176726100) has the molecular formula C22H25F4N7 and a molecular weight of 463.48 g/mol. Its IUPAC name is 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine
PubChem CID176726100
Molecular FormulaC22H25F4N7
Molecular Weight463.48 g/mol
Exact Mass463.21
IUPAC Name4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCNc1nc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCC(F)CC3)ncc2n1
InChIInChI=1S/C22H25F4N7/c1-12(13-7-14(22(24,25)26)9-16(27)8-13)30-20-17-10-19(33-5-3-15(23)4-6-33)29-11-18(17)31-21(28-2)32-20/h7-12,15H,3-6,27H2,1-2H3,(H2,28,30,31,32)
InChIKeyPHAFNMXXEPRGMF-UHFFFAOYSA-N
XLogP4.78
TPSA91.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
CID 176726156
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 176726101
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
CID 176726175
2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride
CID 175865743
N-[(3S)-1-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]acetamide
CID 163365469
4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide
CID 170171269
4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine
CID 176726195
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-amine
CID 176710261
(7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine
CID 167153895
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 169132965
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-prop-1-en-2-yl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine
CID 172777093
N-[2-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6-dipyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
CID 170156133

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine (CID 176726100) is 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine is CNc1nc(NC(C)c2cc(N)cc(C(F)(F)F)c2)c2cc(N3CCC(F)CC3)ncc2n1.
What is the InChIKey of 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is PHAFNMXXEPRGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N7/c1-12(13-7-14(22(24,25)26)9-16(27)8-13)30-20-17-10-19(33-5-3-15(23)4-6-33)29-11-18(17)31-21(28-2)32-20/h7-12,15H,3-6,27H2,1-2H3,(H2,28,30,31,32).
What are the key properties of 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine?
4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 463.48 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 176726100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).