3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane

C39H53ClFN5O — CID 168899608

IUPAC3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane
SMILESC=CC(=C)N1CCC(C)(c2nc(CCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc(Cl)c4C4CC4)ncc23)CC1.CC.CC
InChIInChI=1S/C35H41ClFN5O.2C2H6/c1-4-22(2)41-17-13-34(3,14-18-41)33-26-21-38-31(25-19-24(43)20-27(36)29(25)23-7-8-23)30(37)32(26)39-28(40-33)9-12-35-10-5-15-42(35)16-6-11-35;2*1-2/h4,19-21,23,43H,1-2,5-18H2,3H3;2*1-2H3
InChIKeyKZCLXJVSOMVLSZ-UHFFFAOYSA-N
MW662.34 g/mol
LogP9.73
Rot. Bonds8

About 3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane

3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane (PubChem CID 168899608) has the molecular formula C39H53ClFN5O and a molecular weight of 662.34 g/mol. Its IUPAC name is 3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane.

Molecular Properties

Compound Name3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane
PubChem CID168899608
Molecular FormulaC39H53ClFN5O
Molecular Weight662.34 g/mol
Exact Mass661.39
IUPAC Name3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane
SMILESC=CC(=C)N1CCC(C)(c2nc(CCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc(Cl)c4C4CC4)ncc23)CC1.CC.CC
InChIInChI=1S/C35H41ClFN5O.2C2H6/c1-4-22(2)41-17-13-34(3,14-18-41)33-26-21-38-31(25-19-24(43)20-27(36)29(25)23-7-8-23)30(37)32(26)39-28(40-33)9-12-35-10-5-15-42(35)16-6-11-35;2*1-2/h4,19-21,23,43H,1-2,5-18H2,3H3;2*1-2H3
InChIKeyKZCLXJVSOMVLSZ-UHFFFAOYSA-N
XLogP9.73
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.34
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane with MolForge

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Related Compounds

1-[3-[6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-5-fluoro-3-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-2,7-naphthyridin-1-yl]-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 167510639
15-chloro-17,17,30-trifluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-25-methyl-21-methylidene-1,3,5,9,22-pentazapentacyclo[23.3.1.16,10.02,7.011,16]triaconta-2,4,6(30),7,9,11(16),12,14-octaen-13-ol
CID 170957337
15-chloro-29-fluoro-4-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-1,3,5,9-tetrazapentacyclo[22.3.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaen-13-ol
CID 170957487
5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 163609058
1-[3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 170704389
[(Z)-4-[2-chloro-6-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]-4-hydroxyphenyl]but-3-enyl] N-(3-methylpiperidin-3-yl)carbamate
CID 178018094
3-chloro-4-cyclopropyl-5-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[1-(piperidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]phenol
CID 166072462
tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645553
1-[3-[[7-(2-cyclopropyl-3-fluoro-4-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 170704482
5-chloro-4-[4-(4-ethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170362351
(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxy-8-prop-2-enyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 167468948
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidine-3-carbaldehyde
CID 167120206

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane?
The IUPAC name of 3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane (CID 168899608) is 3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane.
What is the SMILES notation for 3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane?
The canonical SMILES for 3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane is C=CC(=C)N1CCC(C)(c2nc(CCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc(Cl)c4C4CC4)ncc23)CC1.CC.CC.
What is the InChIKey of 3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane?
The InChIKey is KZCLXJVSOMVLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClFN5O.2C2H6/c1-4-22(2)41-17-13-34(3,14-18-41)33-26-21-38-31(25-19-24(43)20-27(36)29(25)23-7-8-23)30(37)32(26)39-28(40-33)9-12-35-10-5-15-42(35)16-6-11-35;2*1-2/h4,19-21,23,43H,1-2,5-18H2,3H3;2*1-2H3.
What are the key properties of 3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane?
3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane has a molecular weight of 662.34 g/mol, XLogP of 9.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-buta-1,3-dien-2-yl-4-methylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5-chloro-4-cyclopropylphenol;ethane is sourced from PubChem (CID 168899608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).