CID 178106545

C34H43B2N9O2S — CID 178106545

IUPAC—
SMILES[B]C([B])(O)N1CCCC1Cn1nc2c3c(nc(-c4noc(-c5c(CCC)sc(N)c5C#N)c4CCCC)nc31)N1CC(C)CC[C@@H]1CC2
InChIInChI=1S/C34H43B2N9O2S/c1-4-6-10-22-28(42-47-29(22)26-23(16-37)30(38)48-25(26)8-5-2)31-39-32-27-24(14-13-20-12-11-19(3)17-43(20)32)41-45(33(27)40-31)18-21-9-7-15-44(21)34(35,36)46/h19-21,46H,4-15,17-18,38H2,1-3H3/t19?,20-,21?/m1/s1
InChIKeyRKUJVJPFSXAXHV-NYLDSWQDSA-N
MW663.47 g/mol
LogP4.91
Rot. Bonds10

About CID 178106545

CID 178106545 (PubChem CID 178106545) has the molecular formula C34H43B2N9O2S and a molecular weight of 663.47 g/mol.

Molecular Properties

Compound NameCID 178106545
PubChem CID178106545
Molecular FormulaC34H43B2N9O2S
Molecular Weight663.47 g/mol
Exact Mass663.34
IUPAC Name—
SMILES[B]C([B])(O)N1CCCC1Cn1nc2c3c(nc(-c4noc(-c5c(CCC)sc(N)c5C#N)c4CCCC)nc31)N1CC(C)CC[C@@H]1CC2
InChIInChI=1S/C34H43B2N9O2S/c1-4-6-10-22-28(42-47-29(22)26-23(16-37)30(38)48-25(26)8-5-2)31-39-32-27-24(14-13-20-12-11-19(3)17-43(20)32)41-45(33(27)40-31)18-21-9-7-15-44(21)34(35,36)46/h19-21,46H,4-15,17-18,38H2,1-3H3/t19?,20-,21?/m1/s1
InChIKeyRKUJVJPFSXAXHV-NYLDSWQDSA-N
XLogP4.91
TPSA146.15 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.47
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[4-butyl-3-[4-(2,5-dioxa-8-azaspiro[3.5]nonan-8-yl)-1-[(1-methylpyrrolidin-2-yl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
CID 178105963
2-amino-4-[4-butyl-3-[4-[[1-(2-hydroxyethyl)pyrrolidin-2-yl]methylamino]-5-methanimidoyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
CID 178105489
2-amino-4-[3-[5-amino-4-[amino-[3-(dimethylamino)butan-2-yl]amino]-6-methylsulfanylpyrimidin-2-yl]-4-butyl-1,2-oxazol-5-yl]-5-propylthiophene-3-carbonitrile
CID 178106659
6-amino-2-[4-butyl-3-[4-[(1-methylpyrrolidin-2-yl)methoxy]-6-[7-oxo-6-(oxolan-3-yl)pyrazolo[3,4-c]pyridin-2-yl]pyrimidin-2-yl]-1,2-oxazol-5-yl]-3-propylbenzonitrile
CID 178044627
(4S)-2-amino-4-[3-[4-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 170025479
2-amino-5-butyl-4-propylthiophene-3-carbonitrile
CID 146285739
2'-amino-3-[9-(5-methyloxolan-3-yl)-3-[1-(1-methylpyrrolidin-2-yl)ethyl]-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178107620
2'-amino-3-[4-(3-cyano-4-hydroxypiperidin-1-yl)-1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106302
(7S)-2'-amino-3-[4-[(3S,4S)-3-cyano-4-hydroxypiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178107602
2'-amino-3-[12-[1-(1-methylpyrrolidin-2-yl)ethyl]-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105882
1-[2-[5-[(4S)-2-amino-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]-4-butyl-1,2-oxazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N-methyl-N-(oxetan-3-yl)pyrazole-3-carboxamide
CID 170030941
2-amino-4-[3-[4-(2,4-dimethyl-1,4-diazepan-1-yl)pyrimidin-2-yl]-4-propyl-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 178085991

Frequently Asked Questions

What is the IUPAC name of CID 178106545?
The IUPAC name of CID 178106545 (CID 178106545) is not available.
What is the SMILES notation for CID 178106545?
The canonical SMILES for CID 178106545 is [B]C([B])(O)N1CCCC1Cn1nc2c3c(nc(-c4noc(-c5c(CCC)sc(N)c5C#N)c4CCCC)nc31)N1CC(C)CC[C@@H]1CC2.
What is the InChIKey of CID 178106545?
The InChIKey is RKUJVJPFSXAXHV-NYLDSWQDSA-N. The full InChI is InChI=1S/C34H43B2N9O2S/c1-4-6-10-22-28(42-47-29(22)26-23(16-37)30(38)48-25(26)8-5-2)31-39-32-27-24(14-13-20-12-11-19(3)17-43(20)32)41-45(33(27)40-31)18-21-9-7-15-44(21)34(35,36)46/h19-21,46H,4-15,17-18,38H2,1-3H3/t19?,20-,21?/m1/s1.
What are the key properties of CID 178106545?
CID 178106545 has a molecular weight of 663.47 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178106545 is sourced from PubChem (CID 178106545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).