(Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one

C38H33F4N7O2S — CID 170439007

IUPAC(Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESC#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6nccs6)C[C@@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C38H33F4N7O2S/c1-3-25-28(40)9-8-23-6-4-7-26(31(23)25)33-32(42)34-27(18-44-33)35(46-37(45-34)51-21-38-10-5-12-48(38)20-24(39)17-38)49-14-13-47(19-22(49)2)36(50)29(41)16-30-43-11-15-52-30/h1,4,6-9,11,15-16,18,22,24H,5,10,12-14,17,19-21H2,2H3/b29-16-/t22-,24+,38-/m0/s1
InChIKeySLPTUTIFIMSUSD-GGLHIIIUSA-N
MW727.79 g/mol
LogP6.56
Rot. Bonds7

About (Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one

(Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one (PubChem CID 170439007) has the molecular formula C38H33F4N7O2S and a molecular weight of 727.79 g/mol. Its IUPAC name is (Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
PubChem CID170439007
Molecular FormulaC38H33F4N7O2S
Molecular Weight727.79 g/mol
Exact Mass727.24
IUPAC Name(Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESC#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6nccs6)C[C@@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIInChI=1S/C38H33F4N7O2S/c1-3-25-28(40)9-8-23-6-4-7-26(31(23)25)33-32(42)34-27(18-44-33)35(46-37(45-34)51-21-38-10-5-12-48(38)20-24(39)17-38)49-14-13-47(19-22(49)2)36(50)29(41)16-30-43-11-15-52-30/h1,4,6-9,11,15-16,18,22,24H,5,10,12-14,17,19-21H2,2H3/b29-16-/t22-,24+,38-/m0/s1
InChIKeySLPTUTIFIMSUSD-GGLHIIIUSA-N
XLogP6.56
TPSA87.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.79
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one (CID 170439007) is (Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C(F)=C/c6nccs6)C[C@@H]5C)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.
What is the InChIKey of (Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?
The InChIKey is SLPTUTIFIMSUSD-GGLHIIIUSA-N. The full InChI is InChI=1S/C38H33F4N7O2S/c1-3-25-28(40)9-8-23-6-4-7-26(31(23)25)33-32(42)34-27(18-44-33)35(46-37(45-34)51-21-38-10-5-12-48(38)20-24(39)17-38)49-14-13-47(19-22(49)2)36(50)29(41)16-30-43-11-15-52-30/h1,4,6-9,11,15-16,18,22,24H,5,10,12-14,17,19-21H2,2H3/b29-16-/t22-,24+,38-/m0/s1.
What are the key properties of (Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one?
(Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one has a molecular weight of 727.79 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(3S)-4-[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]-3-methylpiperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 170439007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).