5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C21H25N5O3 — CID 22736421

IUPAC5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(-c2cn(C3CCC4(CC3)OCCO4)c3ncnc(N)c23)ccc1N
InChIInChI=1S/C21H25N5O3/c1-27-17-10-13(2-3-16(17)22)15-11-26(20-18(15)19(23)24-12-25-20)14-4-6-21(7-5-14)28-8-9-29-21/h2-3,10-12,14H,4-9,22H2,1H3,(H2,23,24,25)
InChIKeySXMBLIAVBGVJIF-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.13
Rot. Bonds3

About 5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine

5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 22736421) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID22736421
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(-c2cn(C3CCC4(CC3)OCCO4)c3ncnc(N)c23)ccc1N
InChIInChI=1S/C21H25N5O3/c1-27-17-10-13(2-3-16(17)22)15-11-26(20-18(15)19(23)24-12-25-20)14-4-6-21(7-5-14)28-8-9-29-21/h2-3,10-12,14H,4-9,22H2,1H3,(H2,23,24,25)
InChIKeySXMBLIAVBGVJIF-UHFFFAOYSA-N
XLogP3.13
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 22736421) is 5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine is COc1cc(-c2cn(C3CCC4(CC3)OCCO4)c3ncnc(N)c23)ccc1N.
What is the InChIKey of 5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SXMBLIAVBGVJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-27-17-10-13(2-3-16(17)22)15-11-26(20-18(15)19(23)24-12-25-20)14-4-6-21(7-5-14)28-8-9-29-21/h2-3,10-12,14H,4-9,22H2,1H3,(H2,23,24,25).
What are the key properties of 5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 395.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 22736421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).