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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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).