CID 170768529

C36H36BF6N7O2S — CID 170768529

IUPAC—
SMILES[B]C1(N(CC)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C36H36BF6N7O2S/c1-4-50(35(37)9-11-48(16-35)32(51)18(2)3)31-21-12-23(36(41,42)43)26(20-6-7-24(39)29-25(20)22(14-44)30(45)53-29)27(40)28(21)46-33(47-31)52-17-34-8-5-10-49(34)15-19(38)13-34/h6-7,12,18-19H,4-5,8-11,13,15-17,45H2,1-3H3
InChIKeyHWCXDBZMIPXWDW-UHFFFAOYSA-N
MW755.60 g/mol
LogP6.80
Rot. Bonds8

About CID 170768529

CID 170768529 (PubChem CID 170768529) has the molecular formula C36H36BF6N7O2S and a molecular weight of 755.60 g/mol.

Molecular Properties

Compound NameCID 170768529
PubChem CID170768529
Molecular FormulaC36H36BF6N7O2S
Molecular Weight755.60 g/mol
Exact Mass755.26
IUPAC Name—
SMILES[B]C1(N(CC)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)CCN(C(=O)C(C)C)C1
InChIInChI=1S/C36H36BF6N7O2S/c1-4-50(35(37)9-11-48(16-35)32(51)18(2)3)31-21-12-23(36(41,42)43)26(20-6-7-24(39)29-25(20)22(14-44)30(45)53-29)27(40)28(21)46-33(47-31)52-17-34-8-5-10-49(34)15-19(38)13-34/h6-7,12,18-19H,4-5,8-11,13,15-17,45H2,1-3H3
InChIKeyHWCXDBZMIPXWDW-UHFFFAOYSA-N
XLogP6.80
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.60
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 170768529 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-[4-[ethyl-[1-(2-methylbutanoyl)pyrrolidin-3-yl]amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767932
2-amino-4-[4-[[2,3-dimethyl-1-(2-methylpropanoyl)pyrrolidin-3-yl]-methylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170768124
2-amino-4-[4-[ethyl-[(3S)-1-[(1R,2R)-2-fluorocyclopropanecarbonyl]pyrrolidin-3-yl]amino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170768704
2-amino-4-[4-[ethyl-(3-hydroxycyclobutyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170766498
2-amino-7-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(2,2,2-trifluoroethyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766824
2-amino-7-fluoro-4-[4-[2-fluoroethyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170768814
2-amino-4-[4-[[1-(2,3-dimethylbut-2-enoyl)pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170768604
2-amino-4-[4-[ethyl-(1-prop-2-enoylpyrrolidin-3-yl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 166489719
2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(3-methyl-1-prop-2-enoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 166489965
2-amino-7-fluoro-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[methyl-(1-oxothian-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170767203
4-[4-[[(2R,3R)-1-acetyl-2-methylpyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767339
2-amino-4-[4-[[1-[3-(difluoromethoxy)azetidine-1-carbonyl]pyrrolidin-3-yl]-ethylamino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170766730

Frequently Asked Questions

What is the IUPAC name of CID 170768529?
The IUPAC name of CID 170768529 (CID 170768529) is not available.
What is the SMILES notation for CID 170768529?
The canonical SMILES for CID 170768529 is [B]C1(N(CC)c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(C(F)(F)F)cc23)CCN(C(=O)C(C)C)C1.
What is the InChIKey of CID 170768529?
The InChIKey is HWCXDBZMIPXWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36BF6N7O2S/c1-4-50(35(37)9-11-48(16-35)32(51)18(2)3)31-21-12-23(36(41,42)43)26(20-6-7-24(39)29-25(20)22(14-44)30(45)53-29)27(40)28(21)46-33(47-31)52-17-34-8-5-10-49(34)15-19(38)13-34/h6-7,12,18-19H,4-5,8-11,13,15-17,45H2,1-3H3.
What are the key properties of CID 170768529?
CID 170768529 has a molecular weight of 755.60 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170768529 is sourced from PubChem (CID 170768529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).