CID 162204866

C28H46N8O2 — CID 162204866

IUPAC—
SMILESCc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3ncccc23)n1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C28H36N8O2.5H2/c1-17(2)38-27(37)20-15-31-28(33-25(20)21-16-36(7)26-19(21)9-8-10-30-26)32-23-14-22(29)24(13-18(23)3)35(6)12-11-34(4)5;;;;;/h8-10,13-17H,11-12,29H2,1-7H3,(H,31,32,33);5*1H/i;4*1+2T;1+2
InChIKeyZSBBPEQIQPFCQL-QKKXZRAYSA-N
MW544.80 g/mol
LogP5.46
Rot. Bonds9

About CID 162204866

CID 162204866 (PubChem CID 162204866) has the molecular formula C28H46N8O2 and a molecular weight of 544.80 g/mol.

Molecular Properties

Compound NameCID 162204866
PubChem CID162204866
Molecular FormulaC28H46N8O2
Molecular Weight544.80 g/mol
Exact Mass544.45
IUPAC Name—
SMILESCc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3ncccc23)n1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C28H36N8O2.5H2/c1-17(2)38-27(37)20-15-31-28(33-25(20)21-16-36(7)26-19(21)9-8-10-30-26)32-23-14-22(29)24(13-18(23)3)35(6)12-11-34(4)5;;;;;/h8-10,13-17H,11-12,29H2,1-7H3,(H,31,32,33);5*1H/i;4*1+2T;1+2
InChIKeyZSBBPEQIQPFCQL-QKKXZRAYSA-N
XLogP5.46
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.80
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methyl-5-nitroanilino]-4-(1,6-dimethylindol-3-yl)pyrimidine-5-carboxylate
CID 159320046
CID 159178911
CID 159178911
propan-2-yl 2-[5-amino-2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
CID 130208414
methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(7-methoxy-1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 158702374
propan-2-yl 2-[[6-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)-3-pyridinyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 118618486
propan-2-yl 2-[2-chloro-4-[2-(dimethylamino)ethyl-methylamino]-5-(prop-2-enoylamino)anilino]-4-(7-methylpyrrolo[1,2-b]pyridazin-5-yl)pyrimidine-5-carboxylate
CID 165389294
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
CID 118618350
bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidine-5-carboxylate
CID 158914935
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-N,2-dimethylpropanamide
CID 118618179
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
CID 162255075
1-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methylanilino]-4-(1-methylindazol-3-yl)pyrimidin-5-yl]butan-2-one
CID 148944081
CID 159933056
CID 159933056

Frequently Asked Questions

What is the IUPAC name of CID 162204866?
The IUPAC name of CID 162204866 (CID 162204866) is not available.
What is the SMILES notation for CID 162204866?
The canonical SMILES for CID 162204866 is Cc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3ncccc23)n1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].
What is the InChIKey of CID 162204866?
The InChIKey is ZSBBPEQIQPFCQL-QKKXZRAYSA-N. The full InChI is InChI=1S/C28H36N8O2.5H2/c1-17(2)38-27(37)20-15-31-28(33-25(20)21-16-36(7)26-19(21)9-8-10-30-26)32-23-14-22(29)24(13-18(23)3)35(6)12-11-34(4)5;;;;;/h8-10,13-17H,11-12,29H2,1-7H3,(H,31,32,33);5*1H/i;4*1+2T;1+2.
What are the key properties of CID 162204866?
CID 162204866 has a molecular weight of 544.80 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162204866 is sourced from PubChem (CID 162204866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).