(E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid

C25H23N5O3 — CID 59353298

IUPAC(E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Nc3cccc4cc[nH]c34)nc2N2CCOCC2)c1
InChIInChI=1S/C25H23N5O3/c31-22(32)8-7-17-3-1-5-19(15-17)20-16-27-25(29-24(20)30-11-13-33-14-12-30)28-21-6-2-4-18-9-10-26-23(18)21/h1-10,15-16,26H,11-14H2,(H,31,32)(H,27,28,29)/b8-7+
InChIKeyVKUXZVVZUUMZDY-BQYQJAHWSA-N
MW441.49 g/mol
LogP4.30
Rot. Bonds6

About (E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid (PubChem CID 59353298) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is (E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
PubChem CID59353298
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name(E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(-c2cnc(Nc3cccc4cc[nH]c34)nc2N2CCOCC2)c1
InChIInChI=1S/C25H23N5O3/c31-22(32)8-7-17-3-1-5-19(15-17)20-16-27-25(29-24(20)30-11-13-33-14-12-30)28-21-6-2-4-18-9-10-26-23(18)21/h1-10,15-16,26H,11-14H2,(H,31,32)(H,27,28,29)/b8-7+
InChIKeyVKUXZVVZUUMZDY-BQYQJAHWSA-N
XLogP4.30
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid (CID 59353298) is (E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(-c2cnc(Nc3cccc4cc[nH]c34)nc2N2CCOCC2)c1.
What is the InChIKey of (E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
The InChIKey is VKUXZVVZUUMZDY-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H23N5O3/c31-22(32)8-7-17-3-1-5-19(15-17)20-16-27-25(29-24(20)30-11-13-33-14-12-30)28-21-6-2-4-18-9-10-26-23(18)21/h1-10,15-16,26H,11-14H2,(H,31,32)(H,27,28,29)/b8-7+.
What are the key properties of (E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid has a molecular weight of 441.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(1H-indol-7-ylamino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59353298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).