7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine

C34H34F5N7 — CID 166550493

IUPAC7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine
SMILESC#Cc1c(F)ccc2cc(C(F)(F)F)cc(-c3ncc4c(N(C)C[C@@H]5CCCCN5)nc(N5CC6CCC(C5)N6C)nc4c3F)c12
InChIInChI=1S/C34H34F5N7/c1-4-24-27(35)11-8-19-13-20(34(37,38)39)14-25(28(19)24)30-29(36)31-26(15-41-30)32(44(2)16-21-7-5-6-12-40-21)43-33(42-31)46-17-22-9-10-23(18-46)45(22)3/h1,8,11,13-15,21-23,40H,5-7,9-10,12,16-18H2,2-3H3/t21-,22?,23?/m0/s1
InChIKeyHOSXULMBCKJUBR-UVKLAMSESA-N
MW635.69 g/mol
LogP5.98
Rot. Bonds5

About 7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine

7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 166550493) has the molecular formula C34H34F5N7 and a molecular weight of 635.69 g/mol. Its IUPAC name is 7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine
PubChem CID166550493
Molecular FormulaC34H34F5N7
Molecular Weight635.69 g/mol
Exact Mass635.28
IUPAC Name7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine
SMILESC#Cc1c(F)ccc2cc(C(F)(F)F)cc(-c3ncc4c(N(C)C[C@@H]5CCCCN5)nc(N5CC6CCC(C5)N6C)nc4c3F)c12
InChIInChI=1S/C34H34F5N7/c1-4-24-27(35)11-8-19-13-20(34(37,38)39)14-25(28(19)24)30-29(36)31-26(15-41-30)32(44(2)16-21-7-5-6-12-40-21)43-33(42-31)46-17-22-9-10-23(18-46)45(22)3/h1,8,11,13-15,21-23,40H,5-7,9-10,12,16-18H2,2-3H3/t21-,22?,23?/m0/s1
InChIKeyHOSXULMBCKJUBR-UVKLAMSESA-N
XLogP5.98
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.69
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

(1R,5S)-3-[7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 175816153
5-ethynyl-6-fluoro-4-[8-fluoro-4-[methyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166551239
5-ethynyl-6-fluoro-4-[8-fluoro-2-(4-hydroxy-4-methylpiperidin-1-yl)-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one
CID 166550442
5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166551092
1-[(2R)-2-[[[2-[3-(dimethylamino)azetidin-1-yl]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3-hydroxy-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 166551271
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pyrido[4,3-d]pyrimidin-7-yl]-1H-quinolin-2-one
CID 166550294
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(diethylamino)azetidin-1-yl]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170186636
1-[(2S)-2-[[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]-3,3-dimethylpyrrolidin-1-yl]prop-2-en-1-one
CID 166550718
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-methylbutoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166536233
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166535431
1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 168987519
[5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-(8-prop-2-enoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl] N,N-dimethylcarbamate
CID 168987583

Frequently Asked Questions

What is the IUPAC name of 7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine (CID 166550493) is 7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine is C#Cc1c(F)ccc2cc(C(F)(F)F)cc(-c3ncc4c(N(C)C[C@@H]5CCCCN5)nc(N5CC6CCC(C5)N6C)nc4c3F)c12.
What is the InChIKey of 7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is HOSXULMBCKJUBR-UVKLAMSESA-N. The full InChI is InChI=1S/C34H34F5N7/c1-4-24-27(35)11-8-19-13-20(34(37,38)39)14-25(28(19)24)30-29(36)31-26(15-41-30)32(44(2)16-21-7-5-6-12-40-21)43-33(42-31)46-17-22-9-10-23(18-46)45(22)3/h1,8,11,13-15,21-23,40H,5-7,9-10,12,16-18H2,2-3H3/t21-,22?,23?/m0/s1.
What are the key properties of 7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine?
7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 635.69 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-ethynyl-7-fluoro-3-(trifluoromethyl)naphthalen-1-yl]-8-fluoro-N-methyl-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[[(2S)-piperidin-2-yl]methyl]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166550493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).