4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol

C31H28F3N7O2 — CID 167483445

IUPAC4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CCn5ccnc5C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)cccc2c1
InChIInChI=1S/C31H28F3N7O2/c32-19-13-31(5-2-7-41(31)15-19)17-43-30-37-28-22(29(38-30)40-10-9-39-8-6-35-24(39)16-40)14-36-27(26(28)34)21-12-20(42)11-18-3-1-4-23(33)25(18)21/h1,3-4,6,8,11-12,14,19,42H,2,5,7,9-10,13,15-17H2/t19-,31+/m1/s1
InChIKeyUOHNKBGRLTZAQB-KKIUXKEOSA-N
MW587.61 g/mol
LogP5.00
Rot. Bonds5

About 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol

4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol (PubChem CID 167483445) has the molecular formula C31H28F3N7O2 and a molecular weight of 587.61 g/mol. Its IUPAC name is 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol
PubChem CID167483445
Molecular FormulaC31H28F3N7O2
Molecular Weight587.61 g/mol
Exact Mass587.23
IUPAC Name4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CCn5ccnc5C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)cccc2c1
InChIInChI=1S/C31H28F3N7O2/c32-19-13-31(5-2-7-41(31)15-19)17-43-30-37-28-22(29(38-30)40-10-9-39-8-6-35-24(39)16-40)14-36-27(26(28)34)21-12-20(42)11-18-3-1-4-23(33)25(18)21/h1,3-4,6,8,11-12,14,19,42H,2,5,7,9-10,13,15-17H2/t19-,31+/m1/s1
InChIKeyUOHNKBGRLTZAQB-KKIUXKEOSA-N
XLogP5.00
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol?
The IUPAC name of 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol (CID 167483445) is 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol is Oc1cc(-c2ncc3c(N4CCn5ccnc5C4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(F)cccc2c1.
What is the InChIKey of 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol?
The InChIKey is UOHNKBGRLTZAQB-KKIUXKEOSA-N. The full InChI is InChI=1S/C31H28F3N7O2/c32-19-13-31(5-2-7-41(31)15-19)17-43-30-37-28-22(29(38-30)40-10-9-39-8-6-35-24(39)16-40)14-36-27(26(28)34)21-12-20(42)11-18-3-1-4-23(33)25(18)21/h1,3-4,6,8,11-12,14,19,42H,2,5,7,9-10,13,15-17H2/t19-,31+/m1/s1.
What are the key properties of 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol?
4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol has a molecular weight of 587.61 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-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-fluoronaphthalen-2-ol is sourced from PubChem (CID 167483445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).