2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one

C23H34N4O — CID 155405073

IUPAC2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
InChIInChI=1S/C23H34N4O/c1-15(2)22(28)18-7-5-17(6-8-18)19-11-24-23(25-12-19)27-20-9-10-21(27)14-26(13-20)16(3)4/h11-12,16-18,20-21H,1,5-10,13-14H2,2-4H3
InChIKeyAZGYRIVHSBWAEU-UHFFFAOYSA-N
MW382.55 g/mol
LogP3.96
Rot. Bonds5

About 2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one

2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one (PubChem CID 155405073) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one
PubChem CID155405073
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
InChIInChI=1S/C23H34N4O/c1-15(2)22(28)18-7-5-17(6-8-18)19-11-24-23(25-12-19)27-20-9-10-21(27)14-26(13-20)16(3)4/h11-12,16-18,20-21H,1,5-10,13-14H2,2-4H3
InChIKeyAZGYRIVHSBWAEU-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one (CID 155405073) is 2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one is C=C(C)C(=O)C1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1.
What is the InChIKey of 2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one?
The InChIKey is AZGYRIVHSBWAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O/c1-15(2)22(28)18-7-5-17(6-8-18)19-11-24-23(25-12-19)27-20-9-10-21(27)14-26(13-20)16(3)4/h11-12,16-18,20-21H,1,5-10,13-14H2,2-4H3.
What are the key properties of 2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one?
2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one has a molecular weight of 382.55 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]prop-2-en-1-one is sourced from PubChem (CID 155405073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).