(E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

C23H26N6O2 — CID 126568381

IUPAC(E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESCn1cc(-c2cc(N)ncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIInChI=1S/C23H26N6O2/c1-28-16-19(14-26-28)21-12-22(24)25-13-18(21)4-7-23(30)27-20-5-2-17(3-6-20)15-29-8-10-31-11-9-29/h2-7,12-14,16H,8-11,15H2,1H3,(H2,24,25)(H,27,30)/b7-4+
InChIKeyLTTBKIXEMZXGLB-QPJJXVBHSA-N
MW418.50 g/mol
LogP2.55
Rot. Bonds6

About (E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide

(E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 126568381) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
PubChem CID126568381
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name(E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESCn1cc(-c2cc(N)ncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1
InChIInChI=1S/C23H26N6O2/c1-28-16-19(14-26-28)21-12-22(24)25-13-18(21)4-7-23(30)27-20-5-2-17(3-6-20)15-29-8-10-31-11-9-29/h2-7,12-14,16H,8-11,15H2,1H3,(H2,24,25)(H,27,30)/b7-4+
InChIKeyLTTBKIXEMZXGLB-QPJJXVBHSA-N
XLogP2.55
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 126568381) is (E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is Cn1cc(-c2cc(N)ncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)cn1.
What is the InChIKey of (E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is LTTBKIXEMZXGLB-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-28-16-19(14-26-28)21-12-22(24)25-13-18(21)4-7-23(30)27-20-5-2-17(3-6-20)15-29-8-10-31-11-9-29/h2-7,12-14,16H,8-11,15H2,1H3,(H2,24,25)(H,27,30)/b7-4+.
What are the key properties of (E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide?
(E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 418.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-amino-4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126568381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).