1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one

C37H48N6O2 — CID 162484693

IUPAC1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one
SMILESCOc1ncc(-c2ccc(C(C(=O)CCC(C)C)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC=C5C)n4)CC3)nc2)cn1
InChIInChI=1S/C37H48N6O2/c1-23(2)8-15-31(44)33(30-14-13-27(19-39-30)28-20-41-36(45-7)42-21-28)26-11-9-25(10-12-26)18-32-40-22-29(37(4,5)6)35(43-32)34-24(3)16-17-38-34/h13-14,16,19-23,25-26,33H,8-12,15,17-18H2,1-7H3
InChIKeyYPYBZMQKEDQXPE-UHFFFAOYSA-N
MW608.83 g/mol
LogP7.52
Rot. Bonds11

About 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one

1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one (PubChem CID 162484693) has the molecular formula C37H48N6O2 and a molecular weight of 608.83 g/mol. Its IUPAC name is 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one.

Molecular Properties

Compound Name1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one
PubChem CID162484693
Molecular FormulaC37H48N6O2
Molecular Weight608.83 g/mol
Exact Mass608.38
IUPAC Name1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one
SMILESCOc1ncc(-c2ccc(C(C(=O)CCC(C)C)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC=C5C)n4)CC3)nc2)cn1
InChIInChI=1S/C37H48N6O2/c1-23(2)8-15-31(44)33(30-14-13-27(19-39-30)28-20-41-36(45-7)42-21-28)26-11-9-25(10-12-26)18-32-40-22-29(37(4,5)6)35(43-32)34-24(3)16-17-38-34/h13-14,16,19-23,25-26,33H,8-12,15,17-18H2,1-7H3
InChIKeyYPYBZMQKEDQXPE-UHFFFAOYSA-N
XLogP7.52
TPSA103.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one?
The IUPAC name of 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one (CID 162484693) is 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one.
What is the SMILES notation for 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one?
The canonical SMILES for 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one is COc1ncc(-c2ccc(C(C(=O)CCC(C)C)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC=C5C)n4)CC3)nc2)cn1.
What is the InChIKey of 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one?
The InChIKey is YPYBZMQKEDQXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O2/c1-23(2)8-15-31(44)33(30-14-13-27(19-39-30)28-20-41-36(45-7)42-21-28)26-11-9-25(10-12-26)18-32-40-22-29(37(4,5)6)35(43-32)34-24(3)16-17-38-34/h13-14,16,19-23,25-26,33H,8-12,15,17-18H2,1-7H3.
What are the key properties of 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one?
1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one has a molecular weight of 608.83 g/mol, XLogP of 7.52, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]-5-methylhexan-2-one is sourced from PubChem (CID 162484693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).