4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)

C23H24F6N6O5 — CID 44527936

IUPAC4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCNC3)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N6O.2C2HF3O2/c1-12-4-2-5-13(10-12)22-17-16-15(7-9-21-18(16)26)24-19(25-17)23-14-6-3-8-20-11-14;2*3-2(4,5)1(6)7/h2,4-5,7,9-10,14,20H,3,6,8,11H2,1H3,(H,21,26)(H2,22,23,24,25);2*(H,6,7)/t14-;;/m1../s1
InChIKeyHWXBWVHPKLHBRZ-FMOMHUKBSA-N
MW578.47 g/mol
LogP3.80
Rot. Bonds4

About 4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)

4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44527936) has the molecular formula C23H24F6N6O5 and a molecular weight of 578.47 g/mol. Its IUPAC name is 4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID44527936
Molecular FormulaC23H24F6N6O5
Molecular Weight578.47 g/mol
Exact Mass578.17
IUPAC Name4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(Nc2nc(N[C@@H]3CCCNC3)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N6O.2C2HF3O2/c1-12-4-2-5-13(10-12)22-17-16-15(7-9-21-18(16)26)24-19(25-17)23-14-6-3-8-20-11-14;2*3-2(4,5)1(6)7/h2,4-5,7,9-10,14,20H,3,6,8,11H2,1H3,(H,21,26)(H2,22,23,24,25);2*(H,6,7)/t14-;;/m1../s1
InChIKeyHWXBWVHPKLHBRZ-FMOMHUKBSA-N
XLogP3.80
TPSA169.33 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.47
LogP ≤ 53.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one
CID 53251797
2-[(3~{S})-3-azanylpiperidin-1-yl]-4-[[3-(trifluoromethyl)phenyl]amino]pyrimidine-5-carboxamide
CID 56673153
2-(4-hydroxypiperidin-1-yl)-4-(3-(trifluoromethyl)phenylamino)pyrido[4,3-d]pyrimidin-5(6H)-one
CID 58494270
4-N-ethyl-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44523998
4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524002
4-N-ethyl-6-methyl-4-N-(3-piperidin-1-ylpropyl)-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 44524034
6-[4-(2-methylphenyl)piperazin-1-yl]-N-propan-2-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 44527496
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
CID 44527760
(2S)-N-[(3-fluorophenyl)methyl]-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 44527811
3-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527819
(2S)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-N-phenylpentanamide;2,2,2-trifluoroacetic acid
CID 44527835
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
CID 44527867

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid) (CID 44527936) is 4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(Nc2nc(N[C@@H]3CCCNC3)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HWXBWVHPKLHBRZ-FMOMHUKBSA-N. The full InChI is InChI=1S/C19H22N6O.2C2HF3O2/c1-12-4-2-5-13(10-12)22-17-16-15(7-9-21-18(16)26)24-19(25-17)23-14-6-3-8-20-11-14;2*3-2(4,5)1(6)7/h2,4-5,7,9-10,14,20H,3,6,8,11H2,1H3,(H,21,26)(H2,22,23,24,25);2*(H,6,7)/t14-;;/m1../s1.
What are the key properties of 4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid)?
4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 578.47 g/mol, XLogP of 3.80, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylanilino)-2-[[(3R)-piperidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44527936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).