tert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate

C19H26FN5O3 — CID 174329612

IUPACtert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1cc2ncnc(NF)c2cc1N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C19H26FN5O3/c1-12-10-24(18(26)28-19(2,3)4)6-7-25(12)15-8-13-14(9-16(15)27-5)21-11-22-17(13)23-20/h8-9,11-12H,6-7,10H2,1-5H3,(H,21,22,23)/t12-/m0/s1
InChIKeyPIGODPOCSXIOSP-LBPRGKRZSA-N
MW391.45 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 174329612) has the molecular formula C19H26FN5O3 and a molecular weight of 391.45 g/mol. Its IUPAC name is tert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate
PubChem CID174329612
Molecular FormulaC19H26FN5O3
Molecular Weight391.45 g/mol
Exact Mass391.20
IUPAC Nametert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1cc2ncnc(NF)c2cc1N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C19H26FN5O3/c1-12-10-24(18(26)28-19(2,3)4)6-7-25(12)15-8-13-14(9-16(15)27-5)21-11-22-17(13)23-20/h8-9,11-12H,6-7,10H2,1-5H3,(H,21,22,23)/t12-/m0/s1
InChIKeyPIGODPOCSXIOSP-LBPRGKRZSA-N
XLogP3.38
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

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 (3R)-3-methyl-4-(6-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849469
tert-butyl (3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 129227034
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555132
tert-butyl (3R)-4-(6-cyclopropylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849486
tert-butyl (3S)-4-(6-bromo-3-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555234
tert-butyl (3R)-4-(6-ethynylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849836
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 (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849511
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate (CID 174329612) is tert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate is COc1cc2ncnc(NF)c2cc1N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is PIGODPOCSXIOSP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H26FN5O3/c1-12-10-24(18(26)28-19(2,3)4)6-7-25(12)15-8-13-14(9-16(15)27-5)21-11-22-17(13)23-20/h8-9,11-12H,6-7,10H2,1-5H3,(H,21,22,23)/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[4-(fluoroamino)-7-methoxyquinazolin-6-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 174329612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).