CID 168970573

C28H41BN7O2 — CID 168970573

IUPAC—
SMILESC=CC(=C)N(C)CC(=O)NCCc1cccc(Nc2nc(N(C)C(C)C)c(C=C)nc2C(N)=O)c1.C[B]C
InChIInChI=1S/C26H35N7O2.C2H6B/c1-8-18(5)32(6)16-22(34)28-14-13-19-11-10-12-20(15-19)29-25-23(24(27)35)30-21(9-2)26(31-25)33(7)17(3)4;1-3-2/h8-12,15,17H,1-2,5,13-14,16H2,3-4,6-7H3,(H2,27,35)(H,28,34)(H,29,31);1-2H3
InChIKeyNZDOPJLQMBHEOU-UHFFFAOYSA-N
MW518.50 g/mol
LogP3.88
Rot. Bonds13

About CID 168970573

CID 168970573 (PubChem CID 168970573) has the molecular formula C28H41BN7O2 and a molecular weight of 518.50 g/mol.

Molecular Properties

Compound NameCID 168970573
PubChem CID168970573
Molecular FormulaC28H41BN7O2
Molecular Weight518.50 g/mol
Exact Mass518.34
IUPAC Name—
SMILESC=CC(=C)N(C)CC(=O)NCCc1cccc(Nc2nc(N(C)C(C)C)c(C=C)nc2C(N)=O)c1.C[B]C
InChIInChI=1S/C26H35N7O2.C2H6B/c1-8-18(5)32(6)16-22(34)28-14-13-19-11-10-12-20(15-19)29-25-23(24(27)35)30-21(9-2)26(31-25)33(7)17(3)4;1-3-2/h8-12,15,17H,1-2,5,13-14,16H2,3-4,6-7H3,(H2,27,35)(H,28,34)(H,29,31);1-2H3
InChIKeyNZDOPJLQMBHEOU-UHFFFAOYSA-N
XLogP3.88
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[2-[methyl(prop-2-enoyl)amino]acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide
CID 167486906
6-methyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-(propanoylamino)ethyl]anilino]pyrazine-2-carboxamide
CID 174146969
6-ethyl-5-[methyl(propan-2-yl)amino]-3-[3-[2-[[(2S)-2-[methyl(prop-2-enoyl)amino]propanoyl]amino]ethyl]anilino]pyrazine-2-carboxamide
CID 167487249
3-[3-[2-[[2-[but-2-ynoyl(methyl)amino]acetyl]amino]ethyl]anilino]-5-(dimethylamino)-6-ethylpyrazine-2-carboxamide
CID 167487406
5-(dimethylamino)-6-ethyl-3-[3-[2-[2-[methyl(prop-2-enoyl)amino]propanoylamino]ethyl]anilino]pyrazine-2-carboxamide
CID 170307735
6-ethyl-3-[3-[3-(methylamino)propyl]anilino]-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide
CID 167487102
3-[3-[2-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]acetyl]amino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide
CID 167487003
3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide
CID 167487298
3-[3-[2-[[(2R)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide
CID 167487491
6-ethyl-5-[ethyl(methyl)amino]-3-[3-[2-[[2-(methylamino)acetyl]amino]ethyl]anilino]pyrazine-2-carboxamide;dihydrochloride
CID 168970602
3-[3-(2-aminoethyl)anilino]-N,6-dimethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide
CID 167487253
[(2S)-1-[2-[3-[(3-carbamoyl-5-ethyl-6-methylpyrazin-2-yl)amino]phenyl]ethylamino]-1-oxopropan-2-yl]-methylcarbamic acid
CID 170354699

Frequently Asked Questions

What is the IUPAC name of CID 168970573?
The IUPAC name of CID 168970573 (CID 168970573) is not available.
What is the SMILES notation for CID 168970573?
The canonical SMILES for CID 168970573 is C=CC(=C)N(C)CC(=O)NCCc1cccc(Nc2nc(N(C)C(C)C)c(C=C)nc2C(N)=O)c1.C[B]C.
What is the InChIKey of CID 168970573?
The InChIKey is NZDOPJLQMBHEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2.C2H6B/c1-8-18(5)32(6)16-22(34)28-14-13-19-11-10-12-20(15-19)29-25-23(24(27)35)30-21(9-2)26(31-25)33(7)17(3)4;1-3-2/h8-12,15,17H,1-2,5,13-14,16H2,3-4,6-7H3,(H2,27,35)(H,28,34)(H,29,31);1-2H3.
What are the key properties of CID 168970573?
CID 168970573 has a molecular weight of 518.50 g/mol, XLogP of 3.88, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168970573 is sourced from PubChem (CID 168970573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).