N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C22H22N6O4 — CID 59174686

IUPACN-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCO)nc3)ncc2C(C)=O)c1
InChIInChI=1S/C22H22N6O4/c1-3-19(31)25-15-5-4-6-16(11-15)26-21-18(14(2)30)13-24-22(28-21)27-17-7-8-20(23-12-17)32-10-9-29/h3-8,11-13,29H,1,9-10H2,2H3,(H,25,31)(H2,24,26,27,28)
InChIKeyPTGSWNLZKXRSQQ-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.06
Rot. Bonds10

About N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174686) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174686
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC NameN-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCO)nc3)ncc2C(C)=O)c1
InChIInChI=1S/C22H22N6O4/c1-3-19(31)25-15-5-4-6-16(11-15)26-21-18(14(2)30)13-24-22(28-21)27-17-7-8-20(23-12-17)32-10-9-29/h3-8,11-13,29H,1,9-10H2,2H3,(H,25,31)(H2,24,26,27,28)
InChIKeyPTGSWNLZKXRSQQ-UHFFFAOYSA-N
XLogP3.06
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-cyclopropyl-2-[(6-methoxy-3-pyridinyl)amino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 59174427
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
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-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
N-[3-[[5-(cyclopropen-1-yl)-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 147001769
N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 90244576
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174798
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174686) is N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCO)nc3)ncc2C(C)=O)c1.
What is the InChIKey of N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is PTGSWNLZKXRSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-3-19(31)25-15-5-4-6-16(11-15)26-21-18(14(2)30)13-24-22(28-21)27-17-7-8-20(23-12-17)32-10-9-29/h3-8,11-13,29H,1,9-10H2,2H3,(H,25,31)(H2,24,26,27,28).
What are the key properties of N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 434.46 g/mol, XLogP of 3.06, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-acetyl-2-[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).