[3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate

C39H35ClFN9O5 — CID 171828585

IUPAC[3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate
SMILESCOc1nc(N2CCN(C(=O)/C=C/c3ccnc(C)n3)C3(COC3)C2)c2cnc(-c3cc(OC(=O)/C=C/c4ccnc(C)n4)cc(Cl)c3C3CC3)c(F)c2n1
InChIInChI=1S/C39H35ClFN9O5/c1-22-42-12-10-25(45-22)6-8-31(51)50-15-14-49(19-39(50)20-54-21-39)37-29-18-44-35(34(41)36(29)47-38(48-37)53-3)28-16-27(17-30(40)33(28)24-4-5-24)55-32(52)9-7-26-11-13-43-23(2)46-26/h6-13,16-18,24H,4-5,14-15,19-21H2,1-3H3/b8-6+,9-7+
InChIKeyZYNKELIMXMADCT-CDJQDVQCSA-N
MW764.22 g/mol
LogP5.32
Rot. Bonds9

About [3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate

[3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate (PubChem CID 171828585) has the molecular formula C39H35ClFN9O5 and a molecular weight of 764.22 g/mol. Its IUPAC name is [3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate
PubChem CID171828585
Molecular FormulaC39H35ClFN9O5
Molecular Weight764.22 g/mol
Exact Mass763.24
IUPAC Name[3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate
SMILESCOc1nc(N2CCN(C(=O)/C=C/c3ccnc(C)n3)C3(COC3)C2)c2cnc(-c3cc(OC(=O)/C=C/c4ccnc(C)n4)cc(Cl)c3C3CC3)c(F)c2n1
InChIInChI=1S/C39H35ClFN9O5/c1-22-42-12-10-25(45-22)6-8-31(51)50-15-14-49(19-39(50)20-54-21-39)37-29-18-44-35(34(41)36(29)47-38(48-37)53-3)28-16-27(17-30(40)33(28)24-4-5-24)55-32(52)9-7-26-11-13-43-23(2)46-26/h6-13,16-18,24H,4-5,14-15,19-21H2,1-3H3/b8-6+,9-7+
InChIKeyZYNKELIMXMADCT-CDJQDVQCSA-N
XLogP5.32
TPSA158.54 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.22
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate with MolForge

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Related Compounds

(E)-1-[4-[7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one
CID 169127742
(E)-1-[8-[7-(8-chloro-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]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-3-(2,6-dimethylpyrimidin-4-yl)prop-2-en-1-one
CID 171828455
(E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171828479
1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one
CID 171828374
(E)-1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
CID 171828627
(E)-3-(2,6-dimethylpyrimidin-4-yl)-1-[8-[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]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one
CID 171828651
1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-2-yn-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171828671
(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 172576961
4-[7-(8-chloro-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
CID 167120276
8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonane
CID 171828602
(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
CID 169127904
(E)-1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-pyrrolidin-1-ylbut-2-en-1-one
CID 169127681

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate?
The IUPAC name of [3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate (CID 171828585) is [3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate.
What is the SMILES notation for [3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate?
The canonical SMILES for [3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate is COc1nc(N2CCN(C(=O)/C=C/c3ccnc(C)n3)C3(COC3)C2)c2cnc(-c3cc(OC(=O)/C=C/c4ccnc(C)n4)cc(Cl)c3C3CC3)c(F)c2n1.
What is the InChIKey of [3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate?
The InChIKey is ZYNKELIMXMADCT-CDJQDVQCSA-N. The full InChI is InChI=1S/C39H35ClFN9O5/c1-22-42-12-10-25(45-22)6-8-31(51)50-15-14-49(19-39(50)20-54-21-39)37-29-18-44-35(34(41)36(29)47-38(48-37)53-3)28-16-27(17-30(40)33(28)24-4-5-24)55-32(52)9-7-26-11-13-43-23(2)46-26/h6-13,16-18,24H,4-5,14-15,19-21H2,1-3H3/b8-6+,9-7+.
What are the key properties of [3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate?
[3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate has a molecular weight of 764.22 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-cyclopropyl-5-[8-fluoro-2-methoxy-4-[5-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl]pyrido[4,3-d]pyrimidin-7-yl]phenyl] (E)-3-(2-methylpyrimidin-4-yl)prop-2-enoate is sourced from PubChem (CID 171828585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).