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

C31H32N8 — CID 142395589

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C31H32N8/c1-2-39-23-28(30(36-39)25-9-6-15-32-21-25)29-14-16-33-31(35-29)34-26-10-12-27(13-11-26)38-19-17-37(18-20-38)22-24-7-4-3-5-8-24/h3-16,21,23H,2,17-20,22H2,1H3,(H,33,34,35)
InChIKeyLXBNPXAPERNDGZ-UHFFFAOYSA-N
MW516.65 g/mol
LogP5.49
Rot. Bonds8

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

N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 142395589) has the molecular formula C31H32N8 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID142395589
Molecular FormulaC31H32N8
Molecular Weight516.65 g/mol
Exact Mass516.27
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCCn1cc(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)c(-c2cccnc2)n1
InChIInChI=1S/C31H32N8/c1-2-39-23-28(30(36-39)25-9-6-15-32-21-25)29-14-16-33-31(35-29)34-26-10-12-27(13-11-26)38-19-17-37(18-20-38)22-24-7-4-3-5-8-24/h3-16,21,23H,2,17-20,22H2,1H3,(H,33,34,35)
InChIKeyLXBNPXAPERNDGZ-UHFFFAOYSA-N
XLogP5.49
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine (CID 142395589) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine is CCn1cc(-c2ccnc(Nc3ccc(N4CCN(Cc5ccccc5)CC4)cc3)n2)c(-c2cccnc2)n1.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is LXBNPXAPERNDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8/c1-2-39-23-28(30(36-39)25-9-6-15-32-21-25)29-14-16-33-31(35-29)34-26-10-12-27(13-11-26)38-19-17-37(18-20-38)22-24-7-4-3-5-8-24/h3-16,21,23H,2,17-20,22H2,1H3,(H,33,34,35).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 516.65 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 142395589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).