tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate

C26H30ClFN6O4 — CID 69323886

IUPACtert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCN(C(=O)OC(C)(C)C)CC1C(N)=O
InChIInChI=1S/C26H30ClFN6O4/c1-26(2,3)38-25(36)34-9-8-33(20(13-34)23(29)35)12-15-10-16-19(11-21(15)37-4)30-14-31-24(16)32-18-7-5-6-17(27)22(18)28/h5-7,10-11,14,20H,8-9,12-13H2,1-4H3,(H2,29,35)(H,30,31,32)
InChIKeyBWNGARUBGDILMW-UHFFFAOYSA-N
MW545.02 g/mol
LogP4.08
Rot. Bonds6

About tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate

tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate (PubChem CID 69323886) has the molecular formula C26H30ClFN6O4 and a molecular weight of 545.02 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate
PubChem CID69323886
Molecular FormulaC26H30ClFN6O4
Molecular Weight545.02 g/mol
Exact Mass544.20
IUPAC Nametert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCN(C(=O)OC(C)(C)C)CC1C(N)=O
InChIInChI=1S/C26H30ClFN6O4/c1-26(2,3)38-25(36)34-9-8-33(20(13-34)23(29)35)12-15-10-16-19(11-21(15)37-4)30-14-31-24(16)32-18-7-5-6-17(27)22(18)28/h5-7,10-11,14,20H,8-9,12-13H2,1-4H3,(H2,29,35)(H,30,31,32)
InChIKeyBWNGARUBGDILMW-UHFFFAOYSA-N
XLogP4.08
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.02
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-2-carboxamide
CID 59807423
(2R)-1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-4-hydroperoxypyrrolidine-2-carboxamide
CID 87879047
tert-butyl 4-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]piperidine-1-carboxylate
CID 69045783
tert-butyl (3R)-3-[4-(3-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypyrrolidine-1-carboxylate
CID 91421063
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxylate
CID 166539808
tert-butyl (3R)-4-[2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]amino]-3,4-dioxocyclobuten-1-yl]-3-methylpiperazine-1-carboxylate
CID 155672374
tert-butyl 3-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-(methylcarbamoyl)azetidine-1-carboxylate
CID 69047412
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166539346
tert-butyl (3S)-3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]pyrrolidine-1-carboxylate
CID 166538864
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
tert-butyl 3-[4-(3-chloro-2-fluoroanilino)quinazolin-6-yl]piperidine-1-carboxylate
CID 166539588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate (CID 69323886) is tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCN(C(=O)OC(C)(C)C)CC1C(N)=O.
What is the InChIKey of tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate?
The InChIKey is BWNGARUBGDILMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O4/c1-26(2,3)38-25(36)34-9-8-33(20(13-34)23(29)35)12-15-10-16-19(11-21(15)37-4)30-14-31-24(16)32-18-7-5-6-17(27)22(18)28/h5-7,10-11,14,20H,8-9,12-13H2,1-4H3,(H2,29,35)(H,30,31,32).
What are the key properties of tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate?
tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate has a molecular weight of 545.02 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-carbamoyl-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 69323886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).