3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid

C26H31N5O4 — CID 90419077

IUPAC3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid
SMILESCOc1cc(CCc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(C(=O)O)c1
InChIInChI=1S/C26H31N5O4/c1-35-24-15-19(14-21(16-24)25(33)34)2-3-20-17-27-26(28-18-20)29-22-4-6-23(7-5-22)31-10-8-30(9-11-31)12-13-32/h4-7,14-18,32H,2-3,8-13H2,1H3,(H,33,34)(H,27,28,29)
InChIKeyPCCVUHCONKECLR-UHFFFAOYSA-N
MW477.57 g/mol
LogP2.83
Rot. Bonds10

About 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid

3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid (PubChem CID 90419077) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid
PubChem CID90419077
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid
SMILESCOc1cc(CCc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(C(=O)O)c1
InChIInChI=1S/C26H31N5O4/c1-35-24-15-19(14-21(16-24)25(33)34)2-3-20-17-27-26(28-18-20)29-22-4-6-23(7-5-22)31-10-8-30(9-11-31)12-13-32/h4-7,14-18,32H,2-3,8-13H2,1H3,(H,33,34)(H,27,28,29)
InChIKeyPCCVUHCONKECLR-UHFFFAOYSA-N
XLogP2.83
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 52.83
H-Bond Donors ≤ 53
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 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid?
The IUPAC name of 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid (CID 90419077) is 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid is COc1cc(CCc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(C(=O)O)c1.
What is the InChIKey of 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid?
The InChIKey is PCCVUHCONKECLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-35-24-15-19(14-21(16-24)25(33)34)2-3-20-17-27-26(28-18-20)29-22-4-6-23(7-5-22)31-10-8-30(9-11-31)12-13-32/h4-7,14-18,32H,2-3,8-13H2,1H3,(H,33,34)(H,27,28,29).
What are the key properties of 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid?
3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid has a molecular weight of 477.57 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid is sourced from PubChem (CID 90419077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).