5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C22H23N5O2 — CID 88531688

IUPAC5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3[nH]cc(CN4CCC5(CC4)OCCO5)c23)c1
InChIInChI=1S/C22H23N5O2/c1-2-16-4-3-5-18(12-16)26-21-19-17(13-23-20(19)24-15-25-21)14-27-8-6-22(7-9-27)28-10-11-29-22/h1,3-5,12-13,15H,6-11,14H2,(H2,23,24,25,26)
InChIKeyVHAWUTWREQCXDK-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.02
Rot. Bonds4

About 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 88531688) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID88531688
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3[nH]cc(CN4CCC5(CC4)OCCO5)c23)c1
InChIInChI=1S/C22H23N5O2/c1-2-16-4-3-5-18(12-16)26-21-19-17(13-23-20(19)24-15-25-21)14-27-8-6-22(7-9-27)28-10-11-29-22/h1,3-5,12-13,15H,6-11,14H2,(H2,23,24,25,26)
InChIKeyVHAWUTWREQCXDK-UHFFFAOYSA-N
XLogP3.02
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 88531688) is 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C#Cc1cccc(Nc2ncnc3[nH]cc(CN4CCC5(CC4)OCCO5)c23)c1.
What is the InChIKey of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is VHAWUTWREQCXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-2-16-4-3-5-18(12-16)26-21-19-17(13-23-20(19)24-15-25-21)14-27-8-6-22(7-9-27)28-10-11-29-22/h1,3-5,12-13,15H,6-11,14H2,(H2,23,24,25,26).
What are the key properties of 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 389.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 88531688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).