cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

C31H38ClFN6O4 — CID 178017946

IUPACcyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESC1CC1.CCOC(=O)NC1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc(Cl)c4)ncc23)C1
InChIInChI=1S/C28H32ClFN6O4.C3H6/c1-2-39-27(38)32-19-5-10-35(15-19)25-21-14-31-23(17-11-18(29)13-20(37)12-17)22(30)24(21)33-26(34-25)40-16-28-6-3-8-36(28)9-4-7-28;1-2-3-1/h11-14,19,37H,2-10,15-16H2,1H3,(H,32,38);1-3H2
InChIKeyXMTQWTKDHDHLSA-UHFFFAOYSA-N
MW613.13 g/mol
LogP5.69
Rot. Bonds7

About cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 178017946) has the molecular formula C31H38ClFN6O4 and a molecular weight of 613.13 g/mol. Its IUPAC name is cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namecyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID178017946
Molecular FormulaC31H38ClFN6O4
Molecular Weight613.13 g/mol
Exact Mass612.26
IUPAC Namecyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESC1CC1.CCOC(=O)NC1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc(Cl)c4)ncc23)C1
InChIInChI=1S/C28H32ClFN6O4.C3H6/c1-2-39-27(38)32-19-5-10-35(15-19)25-21-14-31-23(17-11-18(29)13-20(37)12-17)22(30)24(21)33-26(34-25)40-16-28-6-3-8-36(28)9-4-7-28;1-2-3-1/h11-14,19,37H,2-10,15-16H2,1H3,(H,32,38);1-3H2
InChIKeyXMTQWTKDHDHLSA-UHFFFAOYSA-N
XLogP5.69
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.13
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

ethyl N-[1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 177330443
ethyl N-[1-[7-(6-chloro-1H-indazol-4-yl)-8-fluoro-2-[(1-methyl-3-azabicyclo[5.1.0]octan-7-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 177330524
methyl N-[1-[8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]carbamate
CID 166157353
ethyl N-[1-[2-[(3,3-difluoro-1-azabicyclo[3.2.0]heptan-5-yl)methoxy]-8-fluoro-7-(6-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 177330427
1-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-4-ol
CID 166139979
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166139916
4-[4-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166139907
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
tert-butyl N-[(3S)-1-[7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]azepan-3-yl]carbamate
CID 166550510
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
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
3-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-4-ethylphenol
CID 164521909

Frequently Asked Questions

What is the IUPAC name of cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (CID 178017946) is cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is C1CC1.CCOC(=O)NC1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc(Cl)c4)ncc23)C1.
What is the InChIKey of cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is XMTQWTKDHDHLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O4.C3H6/c1-2-39-27(38)32-19-5-10-35(15-19)25-21-14-31-23(17-11-18(29)13-20(37)12-17)22(30)24(21)33-26(34-25)40-16-28-6-3-8-36(28)9-4-7-28;1-2-3-1/h11-14,19,37H,2-10,15-16H2,1H3,(H,32,38);1-3H2.
What are the key properties of cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 613.13 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;ethyl N-[1-[7-(3-chloro-5-hydroxyphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 178017946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).