(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one

C21H25FN6O3S — CID 118046680

IUPAC(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccsc4)CC3)nc2c(F)c1OC
InChIInChI=1S/C21H25FN6O3S/c1-30-15-9-13-18(17(22)19(15)31-2)25-21(26-20(13)24)28-6-4-27(5-7-28)16(29)10-14(23)12-3-8-32-11-12/h3,8-9,11,14H,4-7,10,23H2,1-2H3,(H2,24,25,26)/t14-/m1/s1
InChIKeyWSSALBIKOMMCAP-CQSZACIVSA-N
MW460.54 g/mol
LogP2.17
Rot. Bonds6

About (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one

(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 118046680) has the molecular formula C21H25FN6O3S and a molecular weight of 460.54 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID118046680
Molecular FormulaC21H25FN6O3S
Molecular Weight460.54 g/mol
Exact Mass460.17
IUPAC Name(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccsc4)CC3)nc2c(F)c1OC
InChIInChI=1S/C21H25FN6O3S/c1-30-15-9-13-18(17(22)19(15)31-2)25-21(26-20(13)24)28-6-4-27(5-7-28)16(29)10-14(23)12-3-8-32-11-12/h3,8-9,11,14H,4-7,10,23H2,1-2H3,(H2,24,25,26)/t14-/m1/s1
InChIKeyWSSALBIKOMMCAP-CQSZACIVSA-N
XLogP2.17
TPSA119.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 118046680) is (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one is COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccsc4)CC3)nc2c(F)c1OC.
What is the InChIKey of (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is WSSALBIKOMMCAP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25FN6O3S/c1-30-15-9-13-18(17(22)19(15)31-2)25-21(26-20(13)24)28-6-4-27(5-7-28)16(29)10-14(23)12-3-8-32-11-12/h3,8-9,11,14H,4-7,10,23H2,1-2H3,(H2,24,25,26)/t14-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 460.54 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 118046680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).