CID 159178911

C27H55N7O2 — CID 159178911

IUPAC—
SMILESCOC(=O)c1cccc2c(-c3ccnc(Nc4cc(N)c(N(C)CCN(C)C)cc4C)n3)cn(C)c12.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H]
InChIInChI=1S/C27H33N7O2.11H2/c1-17-14-24(33(4)13-12-32(2)3)21(28)15-23(17)31-27-29-11-10-22(30-27)20-16-34(5)25-18(20)8-7-9-19(25)26(35)36-6;;;;;;;;;;;/h7-11,14-16H,12-13,28H2,1-6H3,(H,29,30,31);11*1H/i;11*1+2T
InChIKeyKMQDAKMWAWAHMJ-BZUROJMUSA-N
MW553.96 g/mol
LogP6.76
Rot. Bonds8

About CID 159178911

CID 159178911 (PubChem CID 159178911) has the molecular formula C27H55N7O2 and a molecular weight of 553.96 g/mol.

Molecular Properties

Compound NameCID 159178911
PubChem CID159178911
Molecular FormulaC27H55N7O2
Molecular Weight553.96 g/mol
Exact Mass553.62
IUPAC Name—
SMILESCOC(=O)c1cccc2c(-c3ccnc(Nc4cc(N)c(N(C)CCN(C)C)cc4C)n3)cn(C)c12.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H]
InChIInChI=1S/C27H33N7O2.11H2/c1-17-14-24(33(4)13-12-32(2)3)21(28)15-23(17)31-27-29-11-10-22(30-27)20-16-34(5)25-18(20)8-7-9-19(25)26(35)36-6;;;;;;;;;;;/h7-11,14-16H,12-13,28H2,1-6H3,(H,29,30,31);11*1H/i;11*1+2T
InChIKeyKMQDAKMWAWAHMJ-BZUROJMUSA-N
XLogP6.76
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.96
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1-methylindole-7-carboxylate
CID 130208482
5-bromo-1-N-[2-(dimethylamino)ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 165389266
1-[3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]pyrimidin-4-yl]-1-methylindol-2-yl]propan-1-one
CID 148555791
CID 162204866
CID 162204866
1-N-[2-[ethyl(methyl)amino]ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 130412647
1-N-[2,2-dideuterio-2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 141486871
1-N-[2-(dimethylamino)ethyl]-1-N,5-dimethyl-4-N-[4-(2-pyrimidin-2-yl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 129222305
propyl 3-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]-1-methylindole-2-carboxylate
CID 130217940
N-[5-[[4-(7-cyclopropyl-1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 121280077
1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methyl-4-N-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine
CID 118912980
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
CID 162255075
3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide
CID 121280122

Frequently Asked Questions

What is the IUPAC name of CID 159178911?
The IUPAC name of CID 159178911 (CID 159178911) is not available.
What is the SMILES notation for CID 159178911?
The canonical SMILES for CID 159178911 is COC(=O)c1cccc2c(-c3ccnc(Nc4cc(N)c(N(C)CCN(C)C)cc4C)n3)cn(C)c12.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].
What is the InChIKey of CID 159178911?
The InChIKey is KMQDAKMWAWAHMJ-BZUROJMUSA-N. The full InChI is InChI=1S/C27H33N7O2.11H2/c1-17-14-24(33(4)13-12-32(2)3)21(28)15-23(17)31-27-29-11-10-22(30-27)20-16-34(5)25-18(20)8-7-9-19(25)26(35)36-6;;;;;;;;;;;/h7-11,14-16H,12-13,28H2,1-6H3,(H,29,30,31);11*1H/i;11*1+2T.
What are the key properties of CID 159178911?
CID 159178911 has a molecular weight of 553.96 g/mol, XLogP of 6.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159178911 is sourced from PubChem (CID 159178911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).