N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide

C22H23N5O2 — CID 89032991

IUPACN-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C)cc1
InChIInChI=1S/C22H23N5O2/c1-4-20(28)23-14-16-8-10-17(11-9-16)25-21-15(2)13-24-22(27-21)26-18-6-5-7-19(12-18)29-3/h4-13H,1,14H2,2-3H3,(H,23,28)(H2,24,25,26,27)
InChIKeyKLDPRDWFYQHMHR-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.08
Rot. Bonds8

About N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide

N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide (PubChem CID 89032991) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
PubChem CID89032991
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC NameN-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C)cc1
InChIInChI=1S/C22H23N5O2/c1-4-20(28)23-14-16-8-10-17(11-9-16)25-21-15(2)13-24-22(27-21)26-18-6-5-7-19(12-18)29-3/h4-13H,1,14H2,2-3H3,(H,23,28)(H2,24,25,26,27)
InChIKeyKLDPRDWFYQHMHR-UHFFFAOYSA-N
XLogP4.08
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.08
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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Related Compounds

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-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491746
4-[4-[[4-(3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylic acid
CID 66637738
N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
CID 174897279
1-[2-[[2-[(5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 147927899
N-[[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]prop-2-enamide
CID 167188107
N-[3-[5-chloro-2-[2-methoxy-4-(2-methylpropyl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[3-[[2-[2-methoxy-4-(2-methylpropyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 159652493
N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane
CID 143919297
4-[(3-aminophenyl)methyl]-2-(3-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 89434811
N-[(4-anilinophenyl)methyl]prop-2-enamide
CID 57298841
[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
CID 44595118

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide (CID 89032991) is N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(Nc2nc(Nc3cccc(OC)c3)ncc2C)cc1.
What is the InChIKey of N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide?
The InChIKey is KLDPRDWFYQHMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-4-20(28)23-14-16-8-10-17(11-9-16)25-21-15(2)13-24-22(27-21)26-18-6-5-7-19(12-18)29-3/h4-13H,1,14H2,2-3H3,(H,23,28)(H2,24,25,26,27).
What are the key properties of N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide?
N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide has a molecular weight of 389.46 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 89032991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).