tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

C27H27Cl2N5O2 — CID 156836353

IUPACtert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(Cl)nc3nc(-c4cccc5cccc(Cl)c45)ccc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H27Cl2N5O2/c1-16-15-33(13-14-34(16)26(35)36-27(2,3)4)24-19-11-12-21(30-23(19)31-25(29)32-24)18-9-5-7-17-8-6-10-20(28)22(17)18/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
InChIKeyRYFRDBIELKRLIX-MRXNPFEDSA-N
MW524.45 g/mol
LogP6.60
Rot. Bonds2

About tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 156836353) has the molecular formula C27H27Cl2N5O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
PubChem CID156836353
Molecular FormulaC27H27Cl2N5O2
Molecular Weight524.45 g/mol
Exact Mass523.15
IUPAC Nametert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2nc(Cl)nc3nc(-c4cccc5cccc(Cl)c45)ccc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H27Cl2N5O2/c1-16-15-33(13-14-34(16)26(35)36-27(2,3)4)24-19-11-12-21(30-23(19)31-25(29)32-24)18-9-5-7-17-8-6-10-20(28)22(17)18/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1
InChIKeyRYFRDBIELKRLIX-MRXNPFEDSA-N
XLogP6.60
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[7-(8-chloronaphthalen-1-yl)-2-methylpyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 166649324
tert-butyl (2R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 166595218
tert-butyl 2-methyl-4-quinolin-8-ylpiperazine-1-carboxylate
CID 156557842
tert-butyl 4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate;1-methylpyrrolidine
CID 154644016
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-(2-fluoropropanoyl)piperazin-2-yl]acetonitrile
CID 167140070
tert-butyl (2R)-4-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 70277320
tert-butyl (2R)-4-(5-chloro-3-nitro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 133499427

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate (CID 156836353) is tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc(Cl)nc3nc(-c4cccc5cccc(Cl)c45)ccc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is RYFRDBIELKRLIX-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H27Cl2N5O2/c1-16-15-33(13-14-34(16)26(35)36-27(2,3)4)24-19-11-12-21(30-23(19)31-25(29)32-24)18-9-5-7-17-8-6-10-20(28)22(17)18/h5-12,16H,13-15H2,1-4H3/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 524.45 g/mol, XLogP of 6.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-chloro-7-(8-chloronaphthalen-1-yl)pyrido[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156836353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).