2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine

C22H34N6O — CID 69076509

IUPAC2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
SMILESCn1ccc(OCCCN2CCN(c3nc(C(C)(C)C)ncc3C3CC3)CC2)n1
InChIInChI=1S/C22H34N6O/c1-22(2,3)21-23-16-18(17-6-7-17)20(24-21)28-13-11-27(12-14-28)9-5-15-29-19-8-10-26(4)25-19/h8,10,16-17H,5-7,9,11-15H2,1-4H3
InChIKeySQSXALHLBMYNQZ-UHFFFAOYSA-N
MW398.56 g/mol
LogP2.98
Rot. Bonds7

About 2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine

2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine (PubChem CID 69076509) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is 2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
PubChem CID69076509
Molecular FormulaC22H34N6O
Molecular Weight398.56 g/mol
Exact Mass398.28
IUPAC Name2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
SMILESCn1ccc(OCCCN2CCN(c3nc(C(C)(C)C)ncc3C3CC3)CC2)n1
InChIInChI=1S/C22H34N6O/c1-22(2,3)21-23-16-18(17-6-7-17)20(24-21)28-13-11-27(12-14-28)9-5-15-29-19-8-10-26(4)25-19/h8,10,16-17H,5-7,9,11-15H2,1-4H3
InChIKeySQSXALHLBMYNQZ-UHFFFAOYSA-N
XLogP2.98
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(5-Methylpyrazol-1-yl)propoxy]-6-piperidin-1-ylpyrimidine
CID 166635102
1-[4-(4-Ethoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 53573081
1-[4-(4-Methoxypyrimidin-2-yl)piperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 56798175
6-ethoxy-N-methyl-N-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]pyrimidin-4-amine
CID 97839726
5-[(3R)-1-[(1-fluorocyclopropyl)methyl]piperidin-3-yl]oxy-3-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 171798696
6-methoxy-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine
CID 50973300
2-Tert-butyl-4-cyclobutyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
CID 69026015
2-Tert-butyl-4-cyclobutyl-6-[4-[3-(2-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
CID 69026091
2-Tert-butyl-4-cyclopropyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
CID 69026592
2-Tert-butyl-4-cyclopropyl-6-[4-[3-(2-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
CID 69026618
2-Tert-butyl-4-cyclopropyl-6-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
CID 69026626
2-Tert-butyl-4-cyclobutyl-6-[4-[3-(1-cyclopropylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine
CID 69026663

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine (CID 69076509) is 2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine is Cn1ccc(OCCCN2CCN(c3nc(C(C)(C)C)ncc3C3CC3)CC2)n1.
What is the InChIKey of 2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
The InChIKey is SQSXALHLBMYNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-22(2,3)21-23-16-18(17-6-7-17)20(24-21)28-13-11-27(12-14-28)9-5-15-29-19-8-10-26(4)25-19/h8,10,16-17H,5-7,9,11-15H2,1-4H3.
What are the key properties of 2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine?
2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine has a molecular weight of 398.56 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-cyclopropyl-4-[4-[3-(1-methylpyrazol-3-yl)oxypropyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 69076509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).