2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile

C36H40ClF2N7O3 — CID 139451223

IUPAC2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCOC/C=C(\F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C36H40ClF2N7O3/c1-48-20-11-28(39)34(47)46-19-18-44(21-25(46)9-14-40)33-26-10-17-43(30-6-2-5-24-7-8-27(38)32(37)31(24)30)22-29(26)41-35(42-33)49-23-36-12-3-15-45(36)16-4-13-36/h2,5-8,11,25H,3-4,9-10,12-13,15-23H2,1H3/b28-11-/t25-/m0/s1
InChIKeyRGFHGMOVSSSCGJ-ZKVJZKSWSA-N
MW692.21 g/mol
LogP5.42
Rot. Bonds9

About 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 139451223) has the molecular formula C36H40ClF2N7O3 and a molecular weight of 692.21 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID139451223
Molecular FormulaC36H40ClF2N7O3
Molecular Weight692.21 g/mol
Exact Mass691.28
IUPAC Name2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCOC/C=C(\F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C36H40ClF2N7O3/c1-48-20-11-28(39)34(47)46-19-18-44(21-25(46)9-14-40)33-26-10-17-43(30-6-2-5-24-7-8-27(38)32(37)31(24)30)22-29(26)41-35(42-33)49-23-36-12-3-15-45(36)16-4-13-36/h2,5-8,11,25H,3-4,9-10,12-13,15-23H2,1H3/b28-11-/t25-/m0/s1
InChIKeyRGFHGMOVSSSCGJ-ZKVJZKSWSA-N
XLogP5.42
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.21
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile (CID 139451223) is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile is COC/C=C(\F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is RGFHGMOVSSSCGJ-ZKVJZKSWSA-N. The full InChI is InChI=1S/C36H40ClF2N7O3/c1-48-20-11-28(39)34(47)46-19-18-44(21-25(46)9-14-40)33-26-10-17-43(30-6-2-5-24-7-8-27(38)32(37)31(24)30)22-29(26)41-35(42-33)49-23-36-12-3-15-45(36)16-4-13-36/h2,5-8,11,25H,3-4,9-10,12-13,15-23H2,1H3/b28-11-/t25-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 692.21 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 139451223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).