N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide

C28H30IN7O3 — CID 88966425

IUPACN-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(I)nc4)nc(N4CCOCC4)c3)CC2)cc1
InChIInChI=1S/C28H30IN7O3/c1-2-26(37)32-22-5-3-20(4-6-22)15-27(38)36-9-7-34(8-10-36)23-16-24(21-18-30-28(29)31-19-21)33-25(17-23)35-11-13-39-14-12-35/h2-6,16-19H,1,7-15H2,(H,32,37)
InChIKeyATWPHAHMBGJDOT-UHFFFAOYSA-N
MW639.50 g/mol
LogP3.00
Rot. Bonds7

About N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide

N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 88966425) has the molecular formula C28H30IN7O3 and a molecular weight of 639.50 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID88966425
Molecular FormulaC28H30IN7O3
Molecular Weight639.50 g/mol
Exact Mass639.15
IUPAC NameN-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(I)nc4)nc(N4CCOCC4)c3)CC2)cc1
InChIInChI=1S/C28H30IN7O3/c1-2-26(37)32-22-5-3-20(4-6-22)15-27(38)36-9-7-34(8-10-36)23-16-24(21-18-30-28(29)31-19-21)33-25(17-23)35-11-13-39-14-12-35/h2-6,16-19H,1,7-15H2,(H,32,37)
InChIKeyATWPHAHMBGJDOT-UHFFFAOYSA-N
XLogP3.00
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-3,4-dimethylpent-2-enamide
CID 70848196
(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4-methyl-5-[[5-[4-[4-[2-[4-[[(E)-4-methyl-3-(trifluoromethyl)pent-2-enoyl]amino]phenyl]acetyl]piperazin-1-yl]-6-morpholin-4-yl-2-pyridinyl]pyrimidin-2-yl]amino]-3-(trifluoromethyl)pent-2-enamide
CID 147590073
N-[4-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridine-1-carbonyl]phenyl]prop-2-enamide
CID 58441650
N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
CID 77137226
N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43699902
N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]prop-2-enamide
CID 166406056
N-[4-[2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 167653626
1-[4-(6-morpholin-4-ylpyridazin-4-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122355652
5-(4,6-dimorpholin-4-yl-2-pyridinyl)pyridin-3-ol
CID 58507745
N-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]phenyl]acetamide
CID 17459284
1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-yloxyphenyl)ethanone
CID 167539559
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide (CID 88966425) is N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CC(=O)N2CCN(c3cc(-c4cnc(I)nc4)nc(N4CCOCC4)c3)CC2)cc1.
What is the InChIKey of N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is ATWPHAHMBGJDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30IN7O3/c1-2-26(37)32-22-5-3-20(4-6-22)15-27(38)36-9-7-34(8-10-36)23-16-24(21-18-30-28(29)31-19-21)33-25(17-23)35-11-13-39-14-12-35/h2-6,16-19H,1,7-15H2,(H,32,37).
What are the key properties of N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide?
N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 639.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-(2-iodopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 88966425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).