5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol

C34H33F2N6O2P — CID 174046586

IUPAC5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol
SMILESC#Cc1c(P)ccc2cc(O)cc(-c3nc(C#C)c4c(N5CCN[C@@H](C)C5)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
InChIInChI=1S/C34H33F2N6O2P/c1-4-23-26(45)8-7-20-13-22(43)14-24(27(20)23)30-29(36)31-28(25(5-2)38-30)32(41-12-10-37-19(3)16-41)40-33(39-31)44-18-34-9-6-11-42(34)17-21(35)15-34/h1-2,7-8,13-14,19,21,37,43H,6,9-12,15-18,45H2,3H3/t19-,21?,34-/m0/s1
InChIKeyDBPGMBDCMCCVJS-KIWFMBCQSA-N
MW626.65 g/mol
LogP3.91
Rot. Bonds5

About 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol

5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol (PubChem CID 174046586) has the molecular formula C34H33F2N6O2P and a molecular weight of 626.65 g/mol. Its IUPAC name is 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol.

Molecular Properties

Compound Name5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol
PubChem CID174046586
Molecular FormulaC34H33F2N6O2P
Molecular Weight626.65 g/mol
Exact Mass626.24
IUPAC Name5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol
SMILESC#Cc1c(P)ccc2cc(O)cc(-c3nc(C#C)c4c(N5CCN[C@@H](C)C5)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
InChIInChI=1S/C34H33F2N6O2P/c1-4-23-26(45)8-7-20-13-22(43)14-24(27(20)23)30-29(36)31-28(25(5-2)38-30)32(41-12-10-37-19(3)16-41)40-33(39-31)44-18-34-9-6-11-42(34)17-21(35)15-34/h1-2,7-8,13-14,19,21,37,43H,6,9-12,15-18,45H2,3H3/t19-,21?,34-/m0/s1
InChIKeyDBPGMBDCMCCVJS-KIWFMBCQSA-N
XLogP3.91
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.65
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol with MolForge

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Related Compounds

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-ethynyl-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 171099606
4-[4-[3-(difluoromethyl)piperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-propan-2-yloxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170362580
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-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 175680481
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 175680482
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]-5-(3-hydroxy-3-methylbut-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171099669
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
5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171099553
4-[5-cyclopropyl-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 166069180
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethynyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171099572
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
(6R,7R)-12-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-2,9,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-6-ol
CID 176612617
4-[4-(diazepan-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 176727321

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol?
The IUPAC name of 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol (CID 174046586) is 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol.
What is the SMILES notation for 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol?
The canonical SMILES for 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol is C#Cc1c(P)ccc2cc(O)cc(-c3nc(C#C)c4c(N5CCN[C@@H](C)C5)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12.
What is the InChIKey of 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol?
The InChIKey is DBPGMBDCMCCVJS-KIWFMBCQSA-N. The full InChI is InChI=1S/C34H33F2N6O2P/c1-4-23-26(45)8-7-20-13-22(43)14-24(27(20)23)30-29(36)31-28(25(5-2)38-30)32(41-12-10-37-19(3)16-41)40-33(39-31)44-18-34-9-6-11-42(34)17-21(35)15-34/h1-2,7-8,13-14,19,21,37,43H,6,9-12,15-18,45H2,3H3/t19-,21?,34-/m0/s1.
What are the key properties of 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol?
5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol has a molecular weight of 626.65 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-4-[5-ethynyl-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3S)-3-methylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]-6-phosphanylnaphthalen-2-ol is sourced from PubChem (CID 174046586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).