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

C23H31N5O — CID 169213124

IUPAC1-[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
SMILESC=CC(=O)N1CCC2(CC=C(c3c(C(C)C)c4c(N)ncnc4n3C)CC2)CC1
InChIInChI=1S/C23H31N5O/c1-5-17(29)28-12-10-23(11-13-28)8-6-16(7-9-23)20-18(15(2)3)19-21(24)25-14-26-22(19)27(20)4/h5-6,14-15H,1,7-13H2,2-4H3,(H2,24,25,26)
InChIKeyWKUKVKVUOIWXTI-UHFFFAOYSA-N
MW393.54 g/mol
LogP4.04
Rot. Bonds3

About 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

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 (PubChem CID 169213124) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID169213124
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name1-[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
SMILESC=CC(=O)N1CCC2(CC=C(c3c(C(C)C)c4c(N)ncnc4n3C)CC2)CC1
InChIInChI=1S/C23H31N5O/c1-5-17(29)28-12-10-23(11-13-28)8-6-16(7-9-23)20-18(15(2)3)19-21(24)25-14-26-22(19)27(20)4/h5-6,14-15H,1,7-13H2,2-4H3,(H2,24,25,26)
InChIKeyWKUKVKVUOIWXTI-UHFFFAOYSA-N
XLogP4.04
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCC2(CC=C(c3c(C(C)C)c4c(N)ncnc4n3C)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is WKUKVKVUOIWXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-5-17(29)28-12-10-23(11-13-28)8-6-16(7-9-23)20-18(15(2)3)19-21(24)25-14-26-22(19)27(20)4/h5-6,14-15H,1,7-13H2,2-4H3,(H2,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 393.54 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169213124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).