tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate

C32H36ClFN6O3 — CID 154990640

IUPACtert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate
SMILESCN(c1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cccc4cccc(Cl)c34)ncc12)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H36ClFN6O3/c1-32(2,3)43-31(41)40-16-21(17-40)39(5)29-23-15-35-27(22-12-6-9-19-10-7-13-24(33)25(19)22)26(34)28(23)36-30(37-29)42-18-20-11-8-14-38(20)4/h6-7,9-10,12-13,15,20-21H,8,11,14,16-18H2,1-5H3/t20-/m0/s1
InChIKeyZHUILOYHBWLWTD-FQEVSTJZSA-N
MW607.13 g/mol
LogP6.17
Rot. Bonds6

About tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate

tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate (PubChem CID 154990640) has the molecular formula C32H36ClFN6O3 and a molecular weight of 607.13 g/mol. Its IUPAC name is tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate
PubChem CID154990640
Molecular FormulaC32H36ClFN6O3
Molecular Weight607.13 g/mol
Exact Mass606.25
IUPAC Nametert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate
SMILESCN(c1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cccc4cccc(Cl)c34)ncc12)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H36ClFN6O3/c1-32(2,3)43-31(41)40-16-21(17-40)39(5)29-23-15-35-27(22-12-6-9-19-10-7-13-24(33)25(19)22)26(34)28(23)36-30(37-29)42-18-20-11-8-14-38(20)4/h6-7,9-10,12-13,15,20-21H,8,11,14,16-18H2,1-5H3/t20-/m0/s1
InChIKeyZHUILOYHBWLWTD-FQEVSTJZSA-N
XLogP6.17
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.13
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 7-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 154643873
tert-butyl 2-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 154990628
tert-butyl (1R,5S)-3-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156645530
1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 154643923
tert-butyl 4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155233295
tert-butyl (2R)-4-[7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630051
(Z)-1-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one
CID 170439044
1-[(3R)-3-[[7-(8-chloronaphthalen-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]-methylamino]piperidin-1-yl]prop-2-en-1-one
CID 175664136
2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 170447033
2-[4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyrimidin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170439120
tert-butyl (1R,5S)-3-[8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521535
tert-butyl 4-[8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155232964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate (CID 154990640) is tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate is CN(c1nc(OC[C@@H]2CCCN2C)nc2c(F)c(-c3cccc4cccc(Cl)c34)ncc12)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate?
The InChIKey is ZHUILOYHBWLWTD-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H36ClFN6O3/c1-32(2,3)43-31(41)40-16-21(17-40)39(5)29-23-15-35-27(22-12-6-9-19-10-7-13-24(33)25(19)22)26(34)28(23)36-30(37-29)42-18-20-11-8-14-38(20)4/h6-7,9-10,12-13,15,20-21H,8,11,14,16-18H2,1-5H3/t20-/m0/s1.
What are the key properties of tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate?
tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate has a molecular weight of 607.13 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 154990640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).