N-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide

C27H45N5O2 — CID 90272409

IUPACN-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide
SMILESCOC1CC(c2cc(N3CCN(CCC4CCC(NC=O)CC4)C(C)C3)nc(C(C)(C)C)n2)C1
InChIInChI=1S/C27H45N5O2/c1-19-17-32(13-12-31(19)11-10-20-6-8-22(9-7-20)28-18-33)25-16-24(21-14-23(15-21)34-5)29-26(30-25)27(2,3)4/h16,18-23H,6-15,17H2,1-5H3,(H,28,33)
InChIKeyRDZNOMRGXVJBDH-UHFFFAOYSA-N
MW471.69 g/mol
LogP3.87
Rot. Bonds8

About N-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide

N-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide (PubChem CID 90272409) has the molecular formula C27H45N5O2 and a molecular weight of 471.69 g/mol. Its IUPAC name is N-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide.

Molecular Properties

Compound NameN-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide
PubChem CID90272409
Molecular FormulaC27H45N5O2
Molecular Weight471.69 g/mol
Exact Mass471.36
IUPAC NameN-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide
SMILESCOC1CC(c2cc(N3CCN(CCC4CCC(NC=O)CC4)C(C)C3)nc(C(C)(C)C)n2)C1
InChIInChI=1S/C27H45N5O2/c1-19-17-32(13-12-31(19)11-10-20-6-8-22(9-7-20)28-18-33)25-16-24(21-14-23(15-21)34-5)29-26(30-25)27(2,3)4/h16,18-23H,6-15,17H2,1-5H3,(H,28,33)
InChIKeyRDZNOMRGXVJBDH-UHFFFAOYSA-N
XLogP3.87
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.69
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-[4-[2-tert-butyl-6-(3-hydroxycyclobutyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]formamide
CID 90272435
N-[3-[2-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]ethyl]cyclobutyl]-3-hydroxycyclobutane-1-carboxamide
CID 86270188
2-tert-butyl-4-[4-(3-chloropropyl)piperazin-1-yl]-6-cyclopropylpyrimidine
CID 69026125
N-[4-[2-[4-[2-tert-butyl-6-(2-methoxyethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-4-hydroxycyclohexane-1-carboxamide
CID 86267338
[1-[2-tert-butyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]methanol
CID 112629494
3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 133402713
3-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]propyl acetate
CID 69025431
2-tert-butyl-4-cyclobutyl-6-piperazin-1-ylpyrimidine
CID 66673390
2-[1-(2-tert-butyl-6-chloropyrimidin-4-yl)piperidin-3-yl]ethanol
CID 107228400
N-[4-[2-[4-[2-tert-butyl-6-[2-(trifluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 90272449
2,4-ditert-butyl-6-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)pyrimidine
CID 133383773
N-[4-[2-[(3S)-4-[2-tert-butyl-6-[2-(difluoromethoxy)ethyl]pyrimidin-4-yl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 90112096

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide?
The IUPAC name of N-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide (CID 90272409) is N-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide.
What is the SMILES notation for N-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide?
The canonical SMILES for N-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide is COC1CC(c2cc(N3CCN(CCC4CCC(NC=O)CC4)C(C)C3)nc(C(C)(C)C)n2)C1.
What is the InChIKey of N-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide?
The InChIKey is RDZNOMRGXVJBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O2/c1-19-17-32(13-12-31(19)11-10-20-6-8-22(9-7-20)28-18-33)25-16-24(21-14-23(15-21)34-5)29-26(30-25)27(2,3)4/h16,18-23H,6-15,17H2,1-5H3,(H,28,33).
What are the key properties of N-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide?
N-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide has a molecular weight of 471.69 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-tert-butyl-6-(3-methoxycyclobutyl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethyl]cyclohexyl]formamide is sourced from PubChem (CID 90272409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).