4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C22H24N8O — CID 150105369

IUPAC4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCn1cc(Nc2nc(OC3CC(C=CCN)C3)c3c(-c4ccccn4)c[nH]c3n2)cn1
InChIInChI=1S/C22H24N8O/c1-30-13-15(11-26-30)27-22-28-20-19(17(12-25-20)18-6-2-3-8-24-18)21(29-22)31-16-9-14(10-16)5-4-7-23/h2-6,8,11-14,16H,7,9-10,23H2,1H3,(H2,25,27,28,29)
InChIKeyDWCYBPDONKQMFS-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.17
Rot. Bonds7

About 4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 150105369) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID150105369
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCn1cc(Nc2nc(OC3CC(C=CCN)C3)c3c(-c4ccccn4)c[nH]c3n2)cn1
InChIInChI=1S/C22H24N8O/c1-30-13-15(11-26-30)27-22-28-20-19(17(12-25-20)18-6-2-3-8-24-18)21(29-22)31-16-9-14(10-16)5-4-7-23/h2-6,8,11-14,16H,7,9-10,23H2,1H3,(H2,25,27,28,29)
InChIKeyDWCYBPDONKQMFS-UHFFFAOYSA-N
XLogP3.17
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

1-[1-methyl-4-[[5-(1-methylpyrazol-4-yl)-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-ium-1-yl]prop-2-en-1-one
CID 163707210
[4-(2-methoxy-3-pyridin-2-ylanilino)-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]methanol
CID 174345548
2-[(1-methylpyrazol-4-yl)amino]-4-[[1-prop-2-enoyl-4-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 89456678
N-[3-[[5-cyano-2-[(1-ethenylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclobutyl]prop-2-enamide
CID 163656999
1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155564156
1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetaldehyde
CID 161399531
1-[(3S,4S)-3-methyl-4-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 89457345
4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 136980190
tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 89456907
tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate
CID 123740995
3-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-enal;2,2,2-trifluoroacetic acid
CID 89456628
1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155559005

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 150105369) is 4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cn1cc(Nc2nc(OC3CC(C=CCN)C3)c3c(-c4ccccn4)c[nH]c3n2)cn1.
What is the InChIKey of 4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is DWCYBPDONKQMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O/c1-30-13-15(11-26-30)27-22-28-20-19(17(12-25-20)18-6-2-3-8-24-18)21(29-22)31-16-9-14(10-16)5-4-7-23/h2-6,8,11-14,16H,7,9-10,23H2,1H3,(H2,25,27,28,29).
What are the key properties of 4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 416.49 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminoprop-1-enyl)cyclobutyl]oxy-N-(1-methylpyrazol-4-yl)-5-pyridin-2-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 150105369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).