1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one

C27H29N5O3 — CID 175304722

IUPAC1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC2(CC(Nc3c[nH]c4ncnc(C#Cc5cc(OC)cc(OC)c5)c34)C2)C1
InChIInChI=1S/C27H29N5O3/c1-4-24(33)32-9-5-8-27(16-32)13-19(14-27)31-23-15-28-26-25(23)22(29-17-30-26)7-6-18-10-20(34-2)12-21(11-18)35-3/h4,10-12,15,17,19,31H,1,5,8-9,13-14,16H2,2-3H3,(H,28,29,30)
InChIKeySOQGXBKPAXCBRJ-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.74
Rot. Bonds5

About 1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one

1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one (PubChem CID 175304722) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one
PubChem CID175304722
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC2(CC(Nc3c[nH]c4ncnc(C#Cc5cc(OC)cc(OC)c5)c34)C2)C1
InChIInChI=1S/C27H29N5O3/c1-4-24(33)32-9-5-8-27(16-32)13-19(14-27)31-23-15-28-26-25(23)22(29-17-30-26)7-6-18-10-20(34-2)12-21(11-18)35-3/h4,10-12,15,17,19,31H,1,5,8-9,13-14,16H2,2-3H3,(H,28,29,30)
InChIKeySOQGXBKPAXCBRJ-UHFFFAOYSA-N
XLogP3.74
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one (CID 175304722) is 1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one is C=CC(=O)N1CCCC2(CC(Nc3c[nH]c4ncnc(C#Cc5cc(OC)cc(OC)c5)c34)C2)C1.
What is the InChIKey of 1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one?
The InChIKey is SOQGXBKPAXCBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-4-24(33)32-9-5-8-27(16-32)13-19(14-27)31-23-15-28-26-25(23)22(29-17-30-26)7-6-18-10-20(34-2)12-21(11-18)35-3/h4,10-12,15,17,19,31H,1,5,8-9,13-14,16H2,2-3H3,(H,28,29,30).
What are the key properties of 1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one?
1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one has a molecular weight of 471.56 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[2-(3,5-dimethoxyphenyl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]amino]-6-azaspiro[3.5]nonan-6-yl]prop-2-en-1-one is sourced from PubChem (CID 175304722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).