2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol

C27H29N7O4 — CID 69307399

IUPAC2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(-c2nn(CCO)cc2-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)cc1
InChIInChI=1S/C27H29N7O4/c35-15-12-33-19-24(26(31-33)21-4-6-23(7-5-21)34(36)37)25-8-10-28-27(30-25)29-22-3-1-2-20(18-22)9-11-32-13-16-38-17-14-32/h1-8,10,18-19,35H,9,11-17H2,(H,28,29,30)
InChIKeyUYCXXRYZHUKQBV-UHFFFAOYSA-N
MW515.57 g/mol
LogP3.53
Rot. Bonds10

About 2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol

2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol (PubChem CID 69307399) has the molecular formula C27H29N7O4 and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol
PubChem CID69307399
Molecular FormulaC27H29N7O4
Molecular Weight515.57 g/mol
Exact Mass515.23
IUPAC Name2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol
SMILESO=[N+]([O-])c1ccc(-c2nn(CCO)cc2-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)cc1
InChIInChI=1S/C27H29N7O4/c35-15-12-33-19-24(26(31-33)21-4-6-23(7-5-21)34(36)37)25-8-10-28-27(30-25)29-22-3-1-2-20(18-22)9-11-32-13-16-38-17-14-32/h1-8,10,18-19,35H,9,11-17H2,(H,28,29,30)
InChIKeyUYCXXRYZHUKQBV-UHFFFAOYSA-N
XLogP3.53
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol (CID 69307399) is 2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol is O=[N+]([O-])c1ccc(-c2nn(CCO)cc2-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)cc1.
What is the InChIKey of 2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol?
The InChIKey is UYCXXRYZHUKQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4/c35-15-12-33-19-24(26(31-33)21-4-6-23(7-5-21)34(36)37)25-8-10-28-27(30-25)29-22-3-1-2-20(18-22)9-11-32-13-16-38-17-14-32/h1-8,10,18-19,35H,9,11-17H2,(H,28,29,30).
What are the key properties of 2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol?
2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol has a molecular weight of 515.57 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol is sourced from PubChem (CID 69307399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).