7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine

C33H29F4N5O — CID 167226630

IUPAC7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine
SMILESC#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC=CC(F)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H29F4N5O/c1-2-23-26(36)10-9-20-6-3-8-24(27(20)23)29-28(37)30-25(17-38-29)31(41-13-4-7-21(34)11-15-41)40-32(39-30)43-19-33-12-5-14-42(33)18-22(35)16-33/h1,3-4,6-10,17,21-22H,5,11-16,18-19H2/t21?,22-,33+/m1/s1
InChIKeySPKQRMPFWLMZEC-ACHXWBFGSA-N
MW587.62 g/mol
LogP6.16
Rot. Bonds5

About 7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine

7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine (PubChem CID 167226630) has the molecular formula C33H29F4N5O and a molecular weight of 587.62 g/mol. Its IUPAC name is 7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine
PubChem CID167226630
Molecular FormulaC33H29F4N5O
Molecular Weight587.62 g/mol
Exact Mass587.23
IUPAC Name7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine
SMILESC#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC=CC(F)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C33H29F4N5O/c1-2-23-26(36)10-9-20-6-3-8-24(27(20)23)29-28(37)30-25(17-38-29)31(41-13-4-7-21(34)11-15-41)40-32(39-30)43-19-33-12-5-14-42(33)18-22(35)16-33/h1,3-4,6-10,17,21-22H,5,11-16,18-19H2/t21?,22-,33+/m1/s1
InChIKeySPKQRMPFWLMZEC-ACHXWBFGSA-N
XLogP6.16
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

(1R,5S)-3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 175816134
4-[(1S,5R)-1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 176641411
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184876
4-[4-[(4S)-4-amino-3,3-difluoropiperidin-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]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171108285
5-ethynyl-6-fluoro-4-[8-fluoro-4-(8-fluoro-3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184856
4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 164521564
N-[1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-4-hydroxy-4-methylazepan-3-yl]-N-methylprop-2-enamide
CID 166551017
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-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]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 162369732
(3S)-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 169185045
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170439123
4-[4-(3,9-diazabicyclo[3.3.1]nonan-3-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]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166069118
7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidine
CID 174198419

Frequently Asked Questions

What is the IUPAC name of 7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine?
The IUPAC name of 7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine (CID 167226630) is 7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC=CC(F)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of 7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine?
The InChIKey is SPKQRMPFWLMZEC-ACHXWBFGSA-N. The full InChI is InChI=1S/C33H29F4N5O/c1-2-23-26(36)10-9-20-6-3-8-24(27(20)23)29-28(37)30-25(17-38-29)31(41-13-4-7-21(34)11-15-41)40-32(39-30)43-19-33-12-5-14-42(33)18-22(35)16-33/h1,3-4,6-10,17,21-22H,5,11-16,18-19H2/t21?,22-,33+/m1/s1.
What are the key properties of 7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine?
7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine has a molecular weight of 587.62 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-fluoro-2,3,4,7-tetrahydroazepin-1-yl)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167226630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).