N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide

C20H16IN7O — CID 147749159

IUPACN-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)ncc2I)c1
InChIInChI=1S/C20H16IN7O/c1-2-18(29)24-13-4-3-5-14(9-13)25-19-16(21)11-22-20(27-19)26-15-6-7-17-12(8-15)10-23-28-17/h2-11H,1H2,(H,23,28)(H,24,29)(H2,22,25,26,27)
InChIKeyHBWBTUFBZBZNFB-UHFFFAOYSA-N
MW497.30 g/mol
LogP4.57
Rot. Bonds6

About N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 147749159) has the molecular formula C20H16IN7O and a molecular weight of 497.30 g/mol. Its IUPAC name is N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID147749159
Molecular FormulaC20H16IN7O
Molecular Weight497.30 g/mol
Exact Mass497.05
IUPAC NameN-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)ncc2I)c1
InChIInChI=1S/C20H16IN7O/c1-2-18(29)24-13-4-3-5-14(9-13)25-19-16(21)11-22-20(27-19)26-15-6-7-17-12(8-15)10-23-28-17/h2-11H,1H2,(H,23,28)(H,24,29)(H2,22,25,26,27)
InChIKeyHBWBTUFBZBZNFB-UHFFFAOYSA-N
XLogP4.57
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.30
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175090668
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 144952668
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028251
disodium;2-(1H-indazol-5-ylamino)-4-oxidopyrimidine-5-carboxylate
CID 140677690
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624
N-[3-[[5-(cyclopropen-1-yl)-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 147001769
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301
5-chloro-2-N-(1H-indazol-5-yl)-4-N-methylpyrimidine-2,4-diamine
CID 166380400

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 147749159) is N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)ncc2I)c1.
What is the InChIKey of N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is HBWBTUFBZBZNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN7O/c1-2-18(29)24-13-4-3-5-14(9-13)25-19-16(21)11-22-20(27-19)26-15-6-7-17-12(8-15)10-23-28-17/h2-11H,1H2,(H,23,28)(H,24,29)(H2,22,25,26,27).
What are the key properties of N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 497.30 g/mol, XLogP of 4.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(1H-indazol-5-ylamino)-5-iodopyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 147749159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).