methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate

C22H31N5O4 — CID 170352873

IUPACmethyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(NC(C)CN3CCN(C(=O)OC(C)(C)C)CC3)ncnc12
InChIInChI=1S/C22H31N5O4/c1-15(13-26-9-11-27(12-10-26)21(29)31-22(2,3)4)25-19-16-7-6-8-17(20(28)30-5)18(16)23-14-24-19/h6-8,14-15H,9-13H2,1-5H3,(H,23,24,25)
InChIKeyIUJRDYQCJGLJFX-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.77
Rot. Bonds5

About methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate

methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate (PubChem CID 170352873) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate
PubChem CID170352873
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Namemethyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(NC(C)CN3CCN(C(=O)OC(C)(C)C)CC3)ncnc12
InChIInChI=1S/C22H31N5O4/c1-15(13-26-9-11-27(12-10-26)21(29)31-22(2,3)4)25-19-16-7-6-8-17(20(28)30-5)18(16)23-14-24-19/h6-8,14-15H,9-13H2,1-5H3,(H,23,24,25)
InChIKeyIUJRDYQCJGLJFX-UHFFFAOYSA-N
XLogP2.77
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate
CID 174240534
tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate
CID 164579629
methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate
CID 126659046
8-(2-fluoropropan-2-yl)-N-[(2S)-1-[4-(methoxymethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine
CID 156752476
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate
CID 58228256
tert-butyl 4-[(2S)-3-methoxy-2-methyl-3-oxopropyl]piperazine-1-carboxylate
CID 25418682
N-(1-piperazin-1-ylpropan-2-yl)-8-pyrrolidin-1-ylquinazolin-4-amine
CID 174240638
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324
tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 170903622
4-[[(2S)-1-[4-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]propan-2-yl]amino]-N,N-dimethylquinazoline-8-carboxamide
CID 164852543
[5-[4-[(2S)-2-[[8-(3,3-difluoropyrrolidine-1-carbonyl)quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]carbamic acid
CID 170352857
tert-butyl 4-(2-hydroxy-2-pyridin-2-ylethyl)piperazine-1-carboxylate
CID 82045302

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate?
The IUPAC name of methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate (CID 170352873) is methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate.
What is the SMILES notation for methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate?
The canonical SMILES for methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate is COC(=O)c1cccc2c(NC(C)CN3CCN(C(=O)OC(C)(C)C)CC3)ncnc12.
What is the InChIKey of methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate?
The InChIKey is IUJRDYQCJGLJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-15(13-26-9-11-27(12-10-26)21(29)31-22(2,3)4)25-19-16-7-6-8-17(20(28)30-5)18(16)23-14-24-19/h6-8,14-15H,9-13H2,1-5H3,(H,23,24,25).
What are the key properties of methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate?
methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate is sourced from PubChem (CID 170352873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).