tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate

C30H36FN5O4 — CID 138689454

IUPACtert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nc3c(F)cccc3c3nc(CC4CCN(C(=O)OC(C)(C)C)CC4)cn23)c(OC)c1
InChIInChI=1S/C30H36FN5O4/c1-30(2,3)40-29(37)35-13-11-19(12-14-35)15-21-18-36-27(33-21)23-7-6-8-24(31)26(23)34-28(36)32-17-20-9-10-22(38-4)16-25(20)39-5/h6-10,16,18-19H,11-15,17H2,1-5H3,(H,32,34)
InChIKeyLWXMSADOKLWMFV-UHFFFAOYSA-N
MW549.65 g/mol
LogP5.84
Rot. Bonds7

About tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate (PubChem CID 138689454) has the molecular formula C30H36FN5O4 and a molecular weight of 549.65 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate
PubChem CID138689454
Molecular FormulaC30H36FN5O4
Molecular Weight549.65 g/mol
Exact Mass549.28
IUPAC Nametert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nc3c(F)cccc3c3nc(CC4CCN(C(=O)OC(C)(C)C)CC4)cn23)c(OC)c1
InChIInChI=1S/C30H36FN5O4/c1-30(2,3)40-29(37)35-13-11-19(12-14-35)15-21-18-36-27(33-21)23-7-6-8-24(31)26(23)34-28(36)32-17-20-9-10-22(38-4)16-25(20)39-5/h6-10,16,18-19H,11-15,17H2,1-5H3,(H,32,34)
InChIKeyLWXMSADOKLWMFV-UHFFFAOYSA-N
XLogP5.84
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate (CID 138689454) is tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate is COc1ccc(CNc2nc3c(F)cccc3c3nc(CC4CCN(C(=O)OC(C)(C)C)CC4)cn23)c(OC)c1.
What is the InChIKey of tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate?
The InChIKey is LWXMSADOKLWMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O4/c1-30(2,3)40-29(37)35-13-11-19(12-14-35)15-21-18-36-27(33-21)23-7-6-8-24(31)26(23)34-28(36)32-17-20-9-10-22(38-4)16-25(20)39-5/h6-10,16,18-19H,11-15,17H2,1-5H3,(H,32,34).
What are the key properties of tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate has a molecular weight of 549.65 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[(2,4-dimethoxyphenyl)methylamino]-7-fluoroimidazo[1,2-c]quinazolin-2-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 138689454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).