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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Related Compounds

[4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea
CID 69120069
N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide
CID 73227849
3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea
CID 91228601
2-[4-[1-(benzenesulfonyl)-2-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol
CID 69000369
2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67006303
4-(furan-2-yl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-amine
CID 14722198
4-[2-(6-nitroindazol-2-yl)ethyl]morpholine
CID 66712456
4-[2-(5-nitroindazol-2-yl)ethyl]morpholine
CID 23936574
3-[[4-[1-(2-phenylethyl)indol-3-yl]pyrimidin-2-yl]amino]phenol
CID 174614684
6-[2-(3-chloroanilino)pyrimidin-4-yl]-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 10479636
5-bromo-N-[3-(morpholin-4-ylmethyl)phenyl]-3-nitropyridin-2-amine
CID 22727949
4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 10435014

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).