2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C32H32ClF2N9S — CID 172594826

IUPAC2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESC[C@H](c1cccnc1N)N(C)c1nc(N2CCC[C@@H](N(C)C)C2)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12
InChIInChI=1S/C32H32ClF2N9S/c1-16(18-8-5-11-39-29(18)37)43(4)31-20-13-22(33)25(19-9-10-23(34)28-24(19)21(14-36)30(38)45-28)26(35)27(20)40-32(41-31)44-12-6-7-17(15-44)42(2)3/h5,8-11,13,16-17H,6-7,12,15,38H2,1-4H3,(H2,37,39)/t16-,17-/m1/s1
InChIKeyDGVICVPUOYSJSF-IAGOWNOFSA-N
MW648.19 g/mol
LogP6.60
Rot. Bonds6

About 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 172594826) has the molecular formula C32H32ClF2N9S and a molecular weight of 648.19 g/mol. Its IUPAC name is 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID172594826
Molecular FormulaC32H32ClF2N9S
Molecular Weight648.19 g/mol
Exact Mass647.22
IUPAC Name2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESC[C@H](c1cccnc1N)N(C)c1nc(N2CCC[C@@H](N(C)C)C2)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12
InChIInChI=1S/C32H32ClF2N9S/c1-16(18-8-5-11-39-29(18)37)43(4)31-20-13-22(33)25(19-9-10-23(34)28-24(19)21(14-36)30(38)45-28)26(35)27(20)40-32(41-31)44-12-6-7-17(15-44)42(2)3/h5,8-11,13,16-17H,6-7,12,15,38H2,1-4H3,(H2,37,39)/t16-,17-/m1/s1
InChIKeyDGVICVPUOYSJSF-IAGOWNOFSA-N
XLogP6.60
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.19
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 172594826) is 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H](c1cccnc1N)N(C)c1nc(N2CCC[C@@H](N(C)C)C2)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12.
What is the InChIKey of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is DGVICVPUOYSJSF-IAGOWNOFSA-N. The full InChI is InChI=1S/C32H32ClF2N9S/c1-16(18-8-5-11-39-29(18)37)43(4)31-20-13-22(33)25(19-9-10-23(34)28-24(19)21(14-36)30(38)45-28)26(35)27(20)40-32(41-31)44-12-6-7-17(15-44)42(2)3/h5,8-11,13,16-17H,6-7,12,15,38H2,1-4H3,(H2,37,39)/t16-,17-/m1/s1.
What are the key properties of 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 648.19 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[[(1R)-1-(2-amino-3-pyridinyl)ethyl]-methylamino]-6-chloro-2-[(3R)-3-(dimethylamino)piperidin-1-yl]-8-fluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 172594826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).