4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine

C33H40ClN7O — CID 172511610

IUPAC4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine
SMILES[C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CN(C6CCNCC6)C5)CC4)n3)cc2)c1
InChIInChI=1S/C33H40ClN7O/c1-33(2,25-18-26(34)20-28(19-25)35-3)24-4-6-31(7-5-24)42-23-27-8-13-37-32(38-27)40-16-14-39(15-17-40)30-21-41(22-30)29-9-11-36-12-10-29/h4-8,13,18-20,29-30,36H,9-12,14-17,21-23H2,1-2H3
InChIKeyAHSPAAVQAHNUQF-UHFFFAOYSA-N
MW586.18 g/mol
LogP5.14
Rot. Bonds8

About 4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine

4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine (PubChem CID 172511610) has the molecular formula C33H40ClN7O and a molecular weight of 586.18 g/mol. Its IUPAC name is 4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine
PubChem CID172511610
Molecular FormulaC33H40ClN7O
Molecular Weight586.18 g/mol
Exact Mass585.30
IUPAC Name4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine
SMILES[C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CN(C6CCNCC6)C5)CC4)n3)cc2)c1
InChIInChI=1S/C33H40ClN7O/c1-33(2,25-18-26(34)20-28(19-25)35-3)24-4-6-31(7-5-24)42-23-27-8-13-37-32(38-27)40-16-14-39(15-17-40)30-21-41(22-30)29-9-11-36-12-10-29/h4-8,13,18-20,29-30,36H,9-12,14-17,21-23H2,1-2H3
InChIKeyAHSPAAVQAHNUQF-UHFFFAOYSA-N
XLogP5.14
TPSA61.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.18
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine (CID 172511610) is 4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine is [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CN(C6CCNCC6)C5)CC4)n3)cc2)c1.
What is the InChIKey of 4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine?
The InChIKey is AHSPAAVQAHNUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN7O/c1-33(2,25-18-26(34)20-28(19-25)35-3)24-4-6-31(7-5-24)42-23-27-8-13-37-32(38-27)40-16-14-39(15-17-40)30-21-41(22-30)29-9-11-36-12-10-29/h4-8,13,18-20,29-30,36H,9-12,14-17,21-23H2,1-2H3.
What are the key properties of 4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine?
4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine has a molecular weight of 586.18 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]-2-[4-(1-piperidin-4-ylazetidin-3-yl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 172511610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).