methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate

C21H27N5O5 — CID 126659046

IUPACmethyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate
SMILESCNC(=O)C1CN(C(=O)OC(C)(C)C)CC1Nc1ncnc2c(C(=O)OC)cccc12
InChIInChI=1S/C21H27N5O5/c1-21(2,3)31-20(29)26-9-14(18(27)22-4)15(10-26)25-17-12-7-6-8-13(19(28)30-5)16(12)23-11-24-17/h6-8,11,14-15H,9-10H2,1-5H3,(H,22,27)(H,23,24,25)
InChIKeyNCBFRMQPZZYXNC-UHFFFAOYSA-N
MW429.48 g/mol
LogP1.81
Rot. Bonds4

About methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate

methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate (PubChem CID 126659046) has the molecular formula C21H27N5O5 and a molecular weight of 429.48 g/mol. Its IUPAC name is methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate
PubChem CID126659046
Molecular FormulaC21H27N5O5
Molecular Weight429.48 g/mol
Exact Mass429.20
IUPAC Namemethyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate
SMILESCNC(=O)C1CN(C(=O)OC(C)(C)C)CC1Nc1ncnc2c(C(=O)OC)cccc12
InChIInChI=1S/C21H27N5O5/c1-21(2,3)31-20(29)26-9-14(18(27)22-4)15(10-26)25-17-12-7-6-8-13(19(28)30-5)16(12)23-11-24-17/h6-8,11,14-15H,9-10H2,1-5H3,(H,22,27)(H,23,24,25)
InChIKeyNCBFRMQPZZYXNC-UHFFFAOYSA-N
XLogP1.81
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate with MolForge

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Related Compounds

methyl 4-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-ylamino]quinazoline-8-carboxylate
CID 170352873
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate
CID 58228256
tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate
CID 90225751
methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873570
methyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873931
tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate
CID 174240534
methyl 1-hydroxy-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridin-1-ium-3-carboxylate
CID 172533746
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
methyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazole-3-carboxylate
CID 138857595
tert-butyl 3-[(6-chloro-5-methoxypyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 42609078
tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-5-yl]amino]pyrrolidine-1-carboxylate
CID 169259238
tert-butyl (3R,4R)-3-fluoro-4-[[5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]amino]pyrrolidine-1-carboxylate
CID 169259222

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate?
The IUPAC name of methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate (CID 126659046) is methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate.
What is the SMILES notation for methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate?
The canonical SMILES for methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate is CNC(=O)C1CN(C(=O)OC(C)(C)C)CC1Nc1ncnc2c(C(=O)OC)cccc12.
What is the InChIKey of methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate?
The InChIKey is NCBFRMQPZZYXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5/c1-21(2,3)31-20(29)26-9-14(18(27)22-4)15(10-26)25-17-12-7-6-8-13(19(28)30-5)16(12)23-11-24-17/h6-8,11,14-15H,9-10H2,1-5H3,(H,22,27)(H,23,24,25).
What are the key properties of methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate?
methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]quinazoline-8-carboxylate is sourced from PubChem (CID 126659046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).