3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal

C24H27N7O — CID 174106842

IUPAC3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal
SMILESCn1c(C2=CCC3(CC2)CCN(C=CC=O)CC3)c(-c2cnccn2)c2c(N)ncnc21
InChIInChI=1S/C24H27N7O/c1-30-21(17-3-5-24(6-4-17)7-12-31(13-8-24)11-2-14-32)19(18-15-26-9-10-27-18)20-22(25)28-16-29-23(20)30/h2-3,9-11,14-16H,4-8,12-13H2,1H3,(H2,25,28,29)
InChIKeyAWAKABUJDSZQAV-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.37
Rot. Bonds4

About 3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal

3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal (PubChem CID 174106842) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal.

Molecular Properties

Compound Name3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal
PubChem CID174106842
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal
SMILESCn1c(C2=CCC3(CC2)CCN(C=CC=O)CC3)c(-c2cnccn2)c2c(N)ncnc21
InChIInChI=1S/C24H27N7O/c1-30-21(17-3-5-24(6-4-17)7-12-31(13-8-24)11-2-14-32)19(18-15-26-9-10-27-18)20-22(25)28-16-29-23(20)30/h2-3,9-11,14-16H,4-8,12-13H2,1H3,(H2,25,28,29)
InChIKeyAWAKABUJDSZQAV-UHFFFAOYSA-N
XLogP3.37
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[9-[4-amino-5-(6-methoxy-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]-3-[9-(4-amino-7-methyl-5-pyridazin-4-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]-4-oxohexa-2,5-dienal
CID 174106892
1-[9-[4-amino-5-(5-fluoropyrimidin-2-yl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one
CID 169213152
6-(3-azaspiro[5.5]undec-9-en-9-yl)-5-(4-cyclopropyloxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 169213167
1-[9-(4-amino-7-methyl-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one
CID 169213124
6-(3-azaspiro[5.5]undec-9-en-9-yl)-7-methyl-5-[5-(oxolan-3-yl)pyrimidin-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 169213155
1-[9-[4-amino-7-methyl-5-(oxetan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one
CID 169213258
tert-butyl 9-(4-amino-2-fluoro-7-methyl-5-pyrimidin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-ene-3-carboxylate
CID 171535646
6-(cyclohexen-1-yl)-5-(5-fluoro-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 169213196
N-[4-[4-amino-7-methyl-5-[4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155308743
N-[4-[4-amino-7-methyl-5-[(4S)-4-(pyrrolidine-1-carbonyl)cyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 155309008
N-[4-[4-amino-7-methyl-5-[(4S)-4-methylcyclohexen-1-yl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide;5-azaspiro[3.4]octane-5-carbaldehyde
CID 155723036
N-[4-[4-amino-5-[(4S)-4-formylcyclohexen-1-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
CID 155722796

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal?
The IUPAC name of 3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal (CID 174106842) is 3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal.
What is the SMILES notation for 3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal?
The canonical SMILES for 3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal is Cn1c(C2=CCC3(CC2)CCN(C=CC=O)CC3)c(-c2cnccn2)c2c(N)ncnc21.
What is the InChIKey of 3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal?
The InChIKey is AWAKABUJDSZQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-30-21(17-3-5-24(6-4-17)7-12-31(13-8-24)11-2-14-32)19(18-15-26-9-10-27-18)20-22(25)28-16-29-23(20)30/h2-3,9-11,14-16H,4-8,12-13H2,1H3,(H2,25,28,29).
What are the key properties of 3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal?
3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal has a molecular weight of 429.53 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4-amino-7-methyl-5-pyrazin-2-ylpyrrolo[2,3-d]pyrimidin-6-yl)-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-enal is sourced from PubChem (CID 174106842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).