4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine

C27H30N8O — CID 142395452

IUPAC4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C27H30N8O/c1-2-35-17-24(26(32-35)20-4-3-10-28-16-20)25-9-11-29-27(31-25)30-21-5-7-22(8-6-21)33-12-14-34(15-13-33)23-18-36-19-23/h3-11,16-17,23H,2,12-15,18-19H2,1H3,(H,29,30,31)
InChIKeyWDBAIPMUEUJXOZ-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.69
Rot. Bonds7

About 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine

4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 142395452) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
PubChem CID142395452
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C27H30N8O/c1-2-35-17-24(26(32-35)20-4-3-10-28-16-20)25-9-11-29-27(31-25)30-21-5-7-22(8-6-21)33-12-14-34(15-13-33)23-18-36-19-23/h3-11,16-17,23H,2,12-15,18-19H2,1H3,(H,29,30,31)
InChIKeyWDBAIPMUEUJXOZ-UHFFFAOYSA-N
XLogP3.69
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine (CID 142395452) is 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine is CCn1cc(-c2ccnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
The InChIKey is WDBAIPMUEUJXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-2-35-17-24(26(32-35)20-4-3-10-28-16-20)25-9-11-29-27(31-25)30-21-5-7-22(8-6-21)33-12-14-34(15-13-33)23-18-36-19-23/h3-11,16-17,23H,2,12-15,18-19H2,1H3,(H,29,30,31).
What are the key properties of 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine?
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 482.59 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 142395452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).