1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C26H31F4N7O2 — CID 175852827

IUPAC1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCc1cc(N)nc(-c2ncc3c(N4CCCC(C)(O)C4)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C26H31F4N7O2/c1-14-10-17(31)33-21(18(14)26(28,29)30)22-19(27)20-16(11-32-22)23(37-9-5-7-25(2,38)13-37)35-24(34-20)39-12-15-6-4-8-36(15)3/h10-11,15,38H,4-9,12-13H2,1-3H3,(H2,31,33)/t15-,25?/m0/s1
InChIKeyQHSFXOBBPQQOCZ-JMTKMGNOSA-N
MW549.57 g/mol
LogP3.96
Rot. Bonds5

About 1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 175852827) has the molecular formula C26H31F4N7O2 and a molecular weight of 549.57 g/mol. Its IUPAC name is 1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
PubChem CID175852827
Molecular FormulaC26H31F4N7O2
Molecular Weight549.57 g/mol
Exact Mass549.25
IUPAC Name1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
SMILESCc1cc(N)nc(-c2ncc3c(N4CCCC(C)(O)C4)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F
InChIInChI=1S/C26H31F4N7O2/c1-14-10-17(31)33-21(18(14)26(28,29)30)22-19(27)20-16(11-32-22)23(37-9-5-7-25(2,38)13-37)35-24(34-20)39-12-15-6-4-8-36(15)3/h10-11,15,38H,4-9,12-13H2,1-3H3,(H2,31,33)/t15-,25?/m0/s1
InChIKeyQHSFXOBBPQQOCZ-JMTKMGNOSA-N
XLogP3.96
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol with MolForge

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Related Compounds

1-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 164535386
6-[4-[1-(difluoromethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 176991835
1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 167120452
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 175744919
6-[6-chloro-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 165123890
6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 167294072
6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene
CID 168962060
1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-chloropropan-1-one
CID 164704988
2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile
CID 176946897
(3R)-1-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(5-chloro-6-methyl-1H-indazol-4-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 170956514
2-(difluoromethyl)-4-[8-fluoro-4-(3-hydroxy-3-methylpiperidin-1-yl)-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-(trifluoromethyl)isoquinolin-1-one
CID 170956964
(3R)-1-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-bromo-8-fluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 170956880

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The IUPAC name of 1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 175852827) is 1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The canonical SMILES for 1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is Cc1cc(N)nc(-c2ncc3c(N4CCCC(C)(O)C4)nc(OC[C@@H]4CCCN4C)nc3c2F)c1C(F)(F)F.
What is the InChIKey of 1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
The InChIKey is QHSFXOBBPQQOCZ-JMTKMGNOSA-N. The full InChI is InChI=1S/C26H31F4N7O2/c1-14-10-17(31)33-21(18(14)26(28,29)30)22-19(27)20-16(11-32-22)23(37-9-5-7-25(2,38)13-37)35-24(34-20)39-12-15-6-4-8-36(15)3/h10-11,15,38H,4-9,12-13H2,1-3H3,(H2,31,33)/t15-,25?/m0/s1.
What are the key properties of 1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?
1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 549.57 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 175852827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).