4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C37H44N6O3 — CID 11319545

IUPAC4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C(C)C)CC3)cc2)nc1Oc1ccccc1OC1CCCC1
InChIInChI=1S/C37H44N6O3/c1-25(2)42-20-22-43(23-21-42)29-18-16-28(17-19-29)39-37-38-24-31(35(44)40-34-26(3)10-9-11-27(34)4)36(41-37)46-33-15-8-7-14-32(33)45-30-12-5-6-13-30/h7-11,14-19,24-25,30H,5-6,12-13,20-23H2,1-4H3,(H,40,44)(H,38,39,41)
InChIKeyCFRVNVPGYPNBGX-UHFFFAOYSA-N
MW620.80 g/mol
LogP7.73
Rot. Bonds10

About 4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 11319545) has the molecular formula C37H44N6O3 and a molecular weight of 620.80 g/mol. Its IUPAC name is 4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID11319545
Molecular FormulaC37H44N6O3
Molecular Weight620.80 g/mol
Exact Mass620.35
IUPAC Name4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C(C)C)CC3)cc2)nc1Oc1ccccc1OC1CCCC1
InChIInChI=1S/C37H44N6O3/c1-25(2)42-20-22-43(23-21-42)29-18-16-28(17-19-29)39-37-38-24-31(35(44)40-34-26(3)10-9-11-27(34)4)36(41-37)46-33-15-8-7-14-32(33)45-30-12-5-6-13-30/h7-11,14-19,24-25,30H,5-6,12-13,20-23H2,1-4H3,(H,40,44)(H,38,39,41)
InChIKeyCFRVNVPGYPNBGX-UHFFFAOYSA-N
XLogP7.73
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 57.73
H-Bond Donors ≤ 52
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 4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 11319545) is 4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C(C)C)CC3)cc2)nc1Oc1ccccc1OC1CCCC1.
What is the InChIKey of 4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is CFRVNVPGYPNBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O3/c1-25(2)42-20-22-43(23-21-42)29-18-16-28(17-19-29)39-37-38-24-31(35(44)40-34-26(3)10-9-11-27(34)4)36(41-37)46-33-15-8-7-14-32(33)45-30-12-5-6-13-30/h7-11,14-19,24-25,30H,5-6,12-13,20-23H2,1-4H3,(H,40,44)(H,38,39,41).
What are the key properties of 4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 620.80 g/mol, XLogP of 7.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentyloxyphenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 11319545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).