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

C32H42ClN7O4 — CID 167526307

IUPACtert-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
SMILESC[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc(C(=O)Nc3cccc4cccc(Cl)c34)c2N)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H42ClN7O4/c1-19-17-40(31(42)44-32(3,4)5)20(2)16-39(19)28-26(34)27(36-30(37-28)43-18-22-12-9-15-38(22)6)29(41)35-24-14-8-11-21-10-7-13-23(33)25(21)24/h7-8,10-11,13-14,19-20,22H,9,12,15-18,34H2,1-6H3,(H,35,41)/t19-,20-,22-/m0/s1
InChIKeyJJFORNJSIVRHJJ-ONTIZHBOSA-N
MW624.19 g/mol
LogP5.42
Rot. Bonds6

About 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

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 (PubChem CID 167526307) has the molecular formula C32H42ClN7O4 and a molecular weight of 624.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167526307
Molecular FormulaC32H42ClN7O4
Molecular Weight624.19 g/mol
Exact Mass623.30
IUPAC Nametert-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
SMILESC[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc(C(=O)Nc3cccc4cccc(Cl)c34)c2N)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H42ClN7O4/c1-19-17-40(31(42)44-32(3,4)5)20(2)16-39(19)28-26(34)27(36-30(37-28)43-18-22-12-9-15-38(22)6)29(41)35-24-14-8-11-21-10-7-13-23(33)25(21)24/h7-8,10-11,13-14,19-20,22H,9,12,15-18,34H2,1-6H3,(H,35,41)/t19-,20-,22-/m0/s1
InChIKeyJJFORNJSIVRHJJ-ONTIZHBOSA-N
XLogP5.42
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.19
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one
CID 167526348
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
tert-butyl (1R,5R)-6-[6-chloro-7-(8-chloro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 166929117
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-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[3,2-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 165119349
tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851592
tert-butyl (1R,5S,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-6-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 163223356
tert-butyl N-[(1S,5R)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 167259123

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc(C(=O)Nc3cccc4cccc(Cl)c34)c2N)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is JJFORNJSIVRHJJ-ONTIZHBOSA-N. The full InChI is InChI=1S/C32H42ClN7O4/c1-19-17-40(31(42)44-32(3,4)5)20(2)16-39(19)28-26(34)27(36-30(37-28)43-18-22-12-9-15-38(22)6)29(41)35-24-14-8-11-21-10-7-13-23(33)25(21)24/h7-8,10-11,13-14,19-20,22H,9,12,15-18,34H2,1-6H3,(H,35,41)/t19-,20-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 624.19 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167526307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).