(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one

C22H27FN6O3S — CID 118046578

IUPAC(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccc(C)s4)CC3)nc2c(F)c1OC
InChIInChI=1S/C22H27FN6O3S/c1-12-4-5-16(33-12)14(24)11-17(30)28-6-8-29(9-7-28)22-26-19-13(21(25)27-22)10-15(31-2)20(32-3)18(19)23/h4-5,10,14H,6-9,11,24H2,1-3H3,(H2,25,26,27)/t14-/m1/s1
InChIKeyITSPWJZAMFJFCR-CQSZACIVSA-N
MW474.56 g/mol
LogP2.48
Rot. Bonds6

About (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one

(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one (PubChem CID 118046578) has the molecular formula C22H27FN6O3S and a molecular weight of 474.56 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one
PubChem CID118046578
Molecular FormulaC22H27FN6O3S
Molecular Weight474.56 g/mol
Exact Mass474.18
IUPAC Name(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccc(C)s4)CC3)nc2c(F)c1OC
InChIInChI=1S/C22H27FN6O3S/c1-12-4-5-16(33-12)14(24)11-17(30)28-6-8-29(9-7-28)22-26-19-13(21(25)27-22)10-15(31-2)20(32-3)18(19)23/h4-5,10,14H,6-9,11,24H2,1-3H3,(H2,25,26,27)/t14-/m1/s1
InChIKeyITSPWJZAMFJFCR-CQSZACIVSA-N
XLogP2.48
TPSA119.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.48
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-(5-methylthiophen-2-yl)propan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one (CID 118046578) is (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-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-(5-methylthiophen-2-yl)propan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one is COc1cc2c(N)nc(N3CCN(C(=O)C[C@@H](N)c4ccc(C)s4)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-(5-methylthiophen-2-yl)propan-1-one?
The InChIKey is ITSPWJZAMFJFCR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27FN6O3S/c1-12-4-5-16(33-12)14(24)11-17(30)28-6-8-29(9-7-28)22-26-19-13(21(25)27-22)10-15(31-2)20(32-3)18(19)23/h4-5,10,14H,6-9,11,24H2,1-3H3,(H2,25,26,27)/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-(5-methylthiophen-2-yl)propan-1-one?
(3R)-3-amino-1-[4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one has a molecular weight of 474.56 g/mol, XLogP of 2.48, 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-(5-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 118046578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).