8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one

C29H30F3N7O2 — CID 168878239

IUPAC8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one
SMILESC[C@H]1CNCCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2nc(-c3[nH]c(=O)cc4cccc(F)c34)c(F)cc12
InChIInChI=1S/C29H30F3N7O2/c1-16-13-33-7-9-39(16)27-19-11-21(32)24(25-23-17(10-22(40)34-25)4-2-5-20(23)31)35-26(19)36-28(37-27)41-15-29-6-3-8-38(29)14-18(30)12-29/h2,4-5,10-11,16,18,33H,3,6-9,12-15H2,1H3,(H,34,40)/t16-,18+,29-/m0/s1
InChIKeyRYYNMJOXGODNNL-MUSRSEPVSA-N
MW565.60 g/mol
LogP3.56
Rot. Bonds5

About 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one

8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one (PubChem CID 168878239) has the molecular formula C29H30F3N7O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one
PubChem CID168878239
Molecular FormulaC29H30F3N7O2
Molecular Weight565.60 g/mol
Exact Mass565.24
IUPAC Name8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one
SMILESC[C@H]1CNCCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2nc(-c3[nH]c(=O)cc4cccc(F)c34)c(F)cc12
InChIInChI=1S/C29H30F3N7O2/c1-16-13-33-7-9-39(16)27-19-11-21(32)24(25-23-17(10-22(40)34-25)4-2-5-20(23)31)35-26(19)36-28(37-27)41-15-29-6-3-8-38(29)14-18(30)12-29/h2,4-5,10-11,16,18,33H,3,6-9,12-15H2,1H3,(H,34,40)/t16-,18+,29-/m0/s1
InChIKeyRYYNMJOXGODNNL-MUSRSEPVSA-N
XLogP3.56
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.60
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one with MolForge

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Related Compounds

US20240294551, Example 13
CID 172637815
2-fluoro-1-[(2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 153428012
2-fluoro-1-[4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 153587690
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1H-quinolin-2-one
CID 162765913
[1-[8-Fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]urea
CID 164534356
[1-[8-Fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]urea
CID 164534519
N-[1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]formamide
CID 164535101
5-[[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]amino]methyl]-1H-pyridin-2-one
CID 164535249
6-fluoro-7-(8-fluoronaphthalen-1-yl)-4-(2-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidine
CID 165124014
(1Z,3E)-1-[(E)-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-7-yl]methylideneamino]-5,5,5-trifluoro-3-methylpenta-1,3-dien-1-amine
CID 166075992
6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 166076027
6-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 166076050

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one?
The IUPAC name of 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one (CID 168878239) is 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one.
What is the SMILES notation for 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one?
The canonical SMILES for 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one is C[C@H]1CNCCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2nc(-c3[nH]c(=O)cc4cccc(F)c34)c(F)cc12.
What is the InChIKey of 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one?
The InChIKey is RYYNMJOXGODNNL-MUSRSEPVSA-N. The full InChI is InChI=1S/C29H30F3N7O2/c1-16-13-33-7-9-39(16)27-19-11-21(32)24(25-23-17(10-22(40)34-25)4-2-5-20(23)31)35-26(19)36-28(37-27)41-15-29-6-3-8-38(29)14-18(30)12-29/h2,4-5,10-11,16,18,33H,3,6-9,12-15H2,1H3,(H,34,40)/t16-,18+,29-/m0/s1.
What are the key properties of 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one?
8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one has a molecular weight of 565.60 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-[6-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]-2H-isoquinolin-3-one is sourced from PubChem (CID 168878239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).