tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate

C31H38N8O2 — CID 169265926

IUPACtert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2=CC=C(Nc3nccc(-c4ccc5nc(N6CCCC6)ncc5c4)n3)CC2)CC1
InChIInChI=1S/C31H38N8O2/c1-31(2,3)41-30(40)39-18-16-37(17-19-39)25-9-7-24(8-10-25)34-28-32-13-12-27(35-28)22-6-11-26-23(20-22)21-33-29(36-26)38-14-4-5-15-38/h6-7,9,11-13,20-21H,4-5,8,10,14-19H2,1-3H3,(H,32,34,35)
InChIKeyALXSOYFFEOEGNI-UHFFFAOYSA-N
MW554.70 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate (PubChem CID 169265926) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate
PubChem CID169265926
Molecular FormulaC31H38N8O2
Molecular Weight554.70 g/mol
Exact Mass554.31
IUPAC Nametert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2=CC=C(Nc3nccc(-c4ccc5nc(N6CCCC6)ncc5c4)n3)CC2)CC1
InChIInChI=1S/C31H38N8O2/c1-31(2,3)41-30(40)39-18-16-37(17-19-39)25-9-7-24(8-10-25)34-28-32-13-12-27(35-28)22-6-11-26-23(20-22)21-33-29(36-26)38-14-4-5-15-38/h6-7,9,11-13,20-21H,4-5,8,10,14-19H2,1-3H3,(H,32,34,35)
InChIKeyALXSOYFFEOEGNI-UHFFFAOYSA-N
XLogP5.21
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.70
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2,3-dimethyl-N-[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-6-amine
CID 169265970
[(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 169265972
tert-butyl 4-[[2-[[6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129245243
tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 58716598
tert-butyl 4-[4-(3-propan-2-yl-4-propan-2-yloxyphenyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 67607113
tert-butyl 4-[6-[[4-(1-cyclopentyl-6-oxo-3-pyridinyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 167438291
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 91180125
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tert-butyl 4-[5-(1,3-benzothiazol-6-yl)-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 170992071
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate (CID 169265926) is tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2=CC=C(Nc3nccc(-c4ccc5nc(N6CCCC6)ncc5c4)n3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate?
The InChIKey is ALXSOYFFEOEGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-31(2,3)41-30(40)39-18-16-37(17-19-39)25-9-7-24(8-10-25)34-28-32-13-12-27(35-28)22-6-11-26-23(20-22)21-33-29(36-26)38-14-4-5-15-38/h6-7,9,11-13,20-21H,4-5,8,10,14-19H2,1-3H3,(H,32,34,35).
What are the key properties of tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate has a molecular weight of 554.70 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]cyclohexa-1,3-dien-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169265926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).