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

C32H35ClF2N6O3 — CID 154643951

IUPACtert-butyl 3-[[7-(8-chloro-7-fluoronaphthalen-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(-c3cccc4ccc(F)c(Cl)c34)ncc12)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H35ClF2N6O3/c1-32(2,3)44-31(42)41-15-20(16-41)40(5)29-22-14-36-27(21-10-6-8-18-11-12-23(34)25(33)24(18)21)26(35)28(22)37-30(38-29)43-17-19-9-7-13-39(19)4/h6,8,10-12,14,19-20H,7,9,13,15-17H2,1-5H3/t19-/m0/s1
InChIKeyJLKWEVSWFZLNSK-IBGZPJMESA-N
MW625.12 g/mol
LogP6.31
Rot. Bonds6

About tert-butyl 3-[[7-(8-chloro-7-fluoronaphthalen-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-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate (PubChem CID 154643951) has the molecular formula C32H35ClF2N6O3 and a molecular weight of 625.12 g/mol. Its IUPAC name is tert-butyl 3-[[7-(8-chloro-7-fluoronaphthalen-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-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate
PubChem CID154643951
Molecular FormulaC32H35ClF2N6O3
Molecular Weight625.12 g/mol
Exact Mass624.24
IUPAC Nametert-butyl 3-[[7-(8-chloro-7-fluoronaphthalen-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(-c3cccc4ccc(F)c(Cl)c34)ncc12)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H35ClF2N6O3/c1-32(2,3)44-31(42)41-15-20(16-41)40(5)29-22-14-36-27(21-10-6-8-18-11-12-23(34)25(33)24(18)21)26(35)28(22)37-30(38-29)43-17-19-9-7-13-39(19)4/h6,8,10-12,14,19-20H,7,9,13,15-17H2,1-5H3/t19-/m0/s1
InChIKeyJLKWEVSWFZLNSK-IBGZPJMESA-N
XLogP6.31
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.12
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[7-(8-chloro-7-fluoronaphthalen-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

7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine
CID 155233433
US11453683, Example 444
CID 156117324
US11453683, Example 115
CID 156124688
US11453683, Example 351
CID 156124735
US11453683, Example 352
CID 156124741
US11453683, Example 405
CID 156124750
US11453683, Example 408
CID 156124760
US11453683, Example 413
CID 156124770
US11453683, Example 29
CID 156124792
US11453683, Example 43
CID 156124817
US11453683, Example 34
CID 156124825
US20230279025, Example 149
CID 156124842

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-(8-chloro-7-fluoronaphthalen-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-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]azetidine-1-carboxylate (CID 154643951) is tert-butyl 3-[[7-(8-chloro-7-fluoronaphthalen-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-chloro-7-fluoronaphthalen-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-chloro-7-fluoronaphthalen-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(-c3cccc4ccc(F)c(Cl)c34)ncc12)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[7-(8-chloro-7-fluoronaphthalen-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 JLKWEVSWFZLNSK-IBGZPJMESA-N. The full InChI is InChI=1S/C32H35ClF2N6O3/c1-32(2,3)44-31(42)41-15-20(16-41)40(5)29-22-14-36-27(21-10-6-8-18-11-12-23(34)25(33)24(18)21)26(35)28(22)37-30(38-29)43-17-19-9-7-13-39(19)4/h6,8,10-12,14,19-20H,7,9,13,15-17H2,1-5H3/t19-/m0/s1.
What are the key properties of tert-butyl 3-[[7-(8-chloro-7-fluoronaphthalen-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-chloro-7-fluoronaphthalen-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 625.12 g/mol, XLogP of 6.31, 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-chloro-7-fluoronaphthalen-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 154643951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).