tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C31H40ClN7O4 — CID 167526294

IUPACtert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(OC[C@@H]2CCCN2C)nc(C(=O)Nc2cccc3cccc(Cl)c23)c1N
InChIInChI=1S/C31H40ClN7O4/c1-19-17-38(30(41)43-31(2,3)4)15-16-39(19)27-25(33)26(35-29(36-27)42-18-21-11-8-14-37(21)5)28(40)34-23-13-7-10-20-9-6-12-22(32)24(20)23/h6-7,9-10,12-13,19,21H,8,11,14-18,33H2,1-5H3,(H,34,40)/t19-,21-/m0/s1
InChIKeyCGQUVJSMQHKTKU-FPOVZHCZSA-N
MW610.16 g/mol
LogP5.04
Rot. Bonds6

About tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 167526294) has the molecular formula C31H40ClN7O4 and a molecular weight of 610.16 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID167526294
Molecular FormulaC31H40ClN7O4
Molecular Weight610.16 g/mol
Exact Mass609.28
IUPAC Nametert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(OC[C@@H]2CCCN2C)nc(C(=O)Nc2cccc3cccc(Cl)c23)c1N
InChIInChI=1S/C31H40ClN7O4/c1-19-17-38(30(41)43-31(2,3)4)15-16-39(19)27-25(33)26(35-29(36-27)42-18-21-11-8-14-37(21)5)28(40)34-23-13-7-10-20-9-6-12-22(32)24(20)23/h6-7,9-10,12-13,19,21H,8,11,14-18,33H2,1-5H3,(H,34,40)/t19-,21-/m0/s1
InChIKeyCGQUVJSMQHKTKU-FPOVZHCZSA-N
XLogP5.04
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.16
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl (2S,5S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 167526307
ethyl 5-amino-6-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidine-4-carboxylate
CID 167526406
benzyl (2S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 167526360
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
1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 167317687
tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175085391
4-[5-amino-6-[(8-fluoronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175393116
tert-butyl 4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 174240967
1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 171412972
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 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
benzyl (2S)-4-[5-amino-6-[(8-cyclopropylnaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 167526269

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 167526294) is tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(OC[C@@H]2CCCN2C)nc(C(=O)Nc2cccc3cccc(Cl)c23)c1N.
What is the InChIKey of tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is CGQUVJSMQHKTKU-FPOVZHCZSA-N. The full InChI is InChI=1S/C31H40ClN7O4/c1-19-17-38(30(41)43-31(2,3)4)15-16-39(19)27-25(33)26(35-29(36-27)42-18-21-11-8-14-37(21)5)28(40)34-23-13-7-10-20-9-6-12-22(32)24(20)23/h6-7,9-10,12-13,19,21H,8,11,14-18,33H2,1-5H3,(H,34,40)/t19-,21-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 610.16 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[5-amino-6-[(8-chloronaphthalen-1-yl)carbamoyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 167526294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).