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

C33H39ClN6O3 — CID 155233295

IUPACtert-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
SMILESCc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)OC(C)(C)C)CC5)nc(OC[C@@H]5CCCN5C)nc4c3Cl)c12
InChIInChI=1S/C33H39ClN6O3/c1-21-9-6-10-22-11-7-13-24(26(21)22)28-27(34)29-25(19-35-28)30(37-31(36-29)42-20-23-12-8-14-38(23)5)39-15-17-40(18-16-39)32(41)43-33(2,3)4/h6-7,9-11,13,19,23H,8,12,14-18,20H2,1-5H3/t23-/m0/s1
InChIKeyWIOZTMXFRSDGEX-QHCPKHFHSA-N
MW603.17 g/mol
LogP6.34
Rot. Bonds5

About 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

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 (PubChem CID 155233295) has the molecular formula C33H39ClN6O3 and a molecular weight of 603.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID155233295
Molecular FormulaC33H39ClN6O3
Molecular Weight603.17 g/mol
Exact Mass602.28
IUPAC Nametert-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
SMILESCc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)OC(C)(C)C)CC5)nc(OC[C@@H]5CCCN5C)nc4c3Cl)c12
InChIInChI=1S/C33H39ClN6O3/c1-21-9-6-10-22-11-7-13-24(26(21)22)28-27(34)29-25(19-35-28)30(37-31(36-29)42-20-23-12-8-14-38(23)5)39-15-17-40(18-16-39)32(41)43-33(2,3)4/h6-7,9-11,13,19,23H,8,12,14-18,20H2,1-5H3/t23-/m0/s1
InChIKeyWIOZTMXFRSDGEX-QHCPKHFHSA-N
XLogP6.34
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.17
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
2-[(2S)-4-[8-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 155211212
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
tert-butyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]-4-yl]piperazine-1-carboxylate;4-chloro-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[6,8-dihydropyrido[3,4-d]pyrimidine-5,1'-cyclopropane]
CID 165040366
tert-butyl 4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138638222
tert-butyl 4-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-4-yl]piperazine-1-carboxylate
CID 167140000
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
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 (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
tert-butyl 3-[8-methyl-7-(3-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 167546239
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2cccc(-c3ncc4c(N5CCN(C(=O)OC(C)(C)C)CC5)nc(OC[C@@H]5CCCN5C)nc4c3Cl)c12.
What is the InChIKey of 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?
The InChIKey is WIOZTMXFRSDGEX-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H39ClN6O3/c1-21-9-6-10-22-11-7-13-24(26(21)22)28-27(34)29-25(19-35-28)30(37-31(36-29)42-20-23-12-8-14-38(23)5)39-15-17-40(18-16-39)32(41)43-33(2,3)4/h6-7,9-11,13,19,23H,8,12,14-18,20H2,1-5H3/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 603.17 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155233295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).