1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol

C29H36N8O2 — CID 142395613

IUPAC1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOCCN1CCN(c2ccc(Nc3nccc(-c4cn(CC(C)(C)O)nc4-c4cccnc4)n3)cc2)CC1
InChIInChI=1S/C29H36N8O2/c1-29(2,38)21-37-20-25(27(34-37)22-5-4-11-30-19-22)26-10-12-31-28(33-26)32-23-6-8-24(9-7-23)36-15-13-35(14-16-36)17-18-39-3/h4-12,19-20,38H,13-18,21H2,1-3H3,(H,31,32,33)
InChIKeyDEPCPARGJDKOAG-UHFFFAOYSA-N
MW528.66 g/mol
LogP3.68
Rot. Bonds10

About 1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 142395613) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID142395613
Molecular FormulaC29H36N8O2
Molecular Weight528.66 g/mol
Exact Mass528.30
IUPAC Name1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOCCN1CCN(c2ccc(Nc3nccc(-c4cn(CC(C)(C)O)nc4-c4cccnc4)n3)cc2)CC1
InChIInChI=1S/C29H36N8O2/c1-29(2,38)21-37-20-25(27(34-37)22-5-4-11-30-19-22)26-10-12-31-28(33-26)32-23-6-8-24(9-7-23)36-15-13-35(14-16-36)17-18-39-3/h4-12,19-20,38H,13-18,21H2,1-3H3,(H,31,32,33)
InChIKeyDEPCPARGJDKOAG-UHFFFAOYSA-N
XLogP3.68
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol (CID 142395613) is 1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol is COCCN1CCN(c2ccc(Nc3nccc(-c4cn(CC(C)(C)O)nc4-c4cccnc4)n3)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is DEPCPARGJDKOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-29(2,38)21-37-20-25(27(34-37)22-5-4-11-30-19-22)26-10-12-31-28(33-26)32-23-6-8-24(9-7-23)36-15-13-35(14-16-36)17-18-39-3/h4-12,19-20,38H,13-18,21H2,1-3H3,(H,31,32,33).
What are the key properties of 1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 528.66 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 142395613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).