N,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine

C30H38N6O — CID 123514658

IUPACN,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine
SMILESCc1nc2ncc(-c3ccc4c(c3)CCC(Cc3nc(CN(C)C)nc(C)c3C(C)C)CCO4)cc2[nH]1
InChIInChI=1S/C30H38N6O/c1-18(2)29-19(3)32-28(17-36(5)6)35-25(29)13-21-7-8-23-14-22(9-10-27(23)37-12-11-21)24-15-26-30(31-16-24)34-20(4)33-26/h9-10,14-16,18,21H,7-8,11-13,17H2,1-6H3,(H,31,33,34)
InChIKeyPYZKACWZKATORJ-UHFFFAOYSA-N
MW498.68 g/mol
LogP5.79
Rot. Bonds6

About N,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine

N,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine (PubChem CID 123514658) has the molecular formula C30H38N6O and a molecular weight of 498.68 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine
PubChem CID123514658
Molecular FormulaC30H38N6O
Molecular Weight498.68 g/mol
Exact Mass498.31
IUPAC NameN,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine
SMILESCc1nc2ncc(-c3ccc4c(c3)CCC(Cc3nc(CN(C)C)nc(C)c3C(C)C)CCO4)cc2[nH]1
InChIInChI=1S/C30H38N6O/c1-18(2)29-19(3)32-28(17-36(5)6)35-25(29)13-21-7-8-23-14-22(9-10-27(23)37-12-11-21)24-15-26-30(31-16-24)34-20(4)33-26/h9-10,14-16,18,21H,7-8,11-13,17H2,1-6H3,(H,31,33,34)
InChIKeyPYZKACWZKATORJ-UHFFFAOYSA-N
XLogP5.79
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.68
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine (CID 123514658) is N,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine is Cc1nc2ncc(-c3ccc4c(c3)CCC(Cc3nc(CN(C)C)nc(C)c3C(C)C)CCO4)cc2[nH]1.
What is the InChIKey of N,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine?
The InChIKey is PYZKACWZKATORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O/c1-18(2)29-19(3)32-28(17-36(5)6)35-25(29)13-21-7-8-23-14-22(9-10-27(23)37-12-11-21)24-15-26-30(31-16-24)34-20(4)33-26/h9-10,14-16,18,21H,7-8,11-13,17H2,1-6H3,(H,31,33,34).
What are the key properties of N,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine?
N,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine has a molecular weight of 498.68 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-methyl-6-[[8-(2-methyl-1H-imidazo[4,5-b]pyridin-6-yl)-3,4,5,6-tetrahydro-2H-1-benzoxocin-4-yl]methyl]-5-propan-2-ylpyrimidin-2-yl]methanamine is sourced from PubChem (CID 123514658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).