3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one

C23H27N7O3 — CID 122692669

IUPAC3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one
SMILESC=CC(=O)N1CCC(n2cc(Nc3cn(C)nc3OC)c3ncc(C45CC(C4)C5)n3c2=O)C1
InChIInChI=1S/C23H27N7O3/c1-4-19(31)28-6-5-15(11-28)29-13-16(25-17-12-27(2)26-21(17)33-3)20-24-10-18(30(20)22(29)32)23-7-14(8-23)9-23/h4,10,12-15,25H,1,5-9,11H2,2-3H3
InChIKeyYJUWOXGFJBFAIE-UHFFFAOYSA-N
MW449.52 g/mol
LogP1.99
Rot. Bonds6

About 3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one

3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one (PubChem CID 122692669) has the molecular formula C23H27N7O3 and a molecular weight of 449.52 g/mol. Its IUPAC name is 3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one.

Molecular Properties

Compound Name3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one
PubChem CID122692669
Molecular FormulaC23H27N7O3
Molecular Weight449.52 g/mol
Exact Mass449.22
IUPAC Name3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one
SMILESC=CC(=O)N1CCC(n2cc(Nc3cn(C)nc3OC)c3ncc(C45CC(C4)C5)n3c2=O)C1
InChIInChI=1S/C23H27N7O3/c1-4-19(31)28-6-5-15(11-28)29-13-16(25-17-12-27(2)26-21(17)33-3)20-24-10-18(30(20)22(29)32)23-7-14(8-23)9-23/h4,10,12-15,25H,1,5-9,11H2,2-3H3
InChIKeyYJUWOXGFJBFAIE-UHFFFAOYSA-N
XLogP1.99
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one?
The IUPAC name of 3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one (CID 122692669) is 3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one.
What is the SMILES notation for 3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one?
The canonical SMILES for 3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one is C=CC(=O)N1CCC(n2cc(Nc3cn(C)nc3OC)c3ncc(C45CC(C4)C5)n3c2=O)C1.
What is the InChIKey of 3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one?
The InChIKey is YJUWOXGFJBFAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3/c1-4-19(31)28-6-5-15(11-28)29-13-16(25-17-12-27(2)26-21(17)33-3)20-24-10-18(30(20)22(29)32)23-7-14(8-23)9-23/h4,10,12-15,25H,1,5-9,11H2,2-3H3.
What are the key properties of 3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one?
3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one has a molecular weight of 449.52 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bicyclo[1.1.1]pentanyl)-8-[(3-methoxy-1-methylpyrazol-4-yl)amino]-6-(1-prop-2-enoylpyrrolidin-3-yl)imidazo[1,2-c]pyrimidin-5-one is sourced from PubChem (CID 122692669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).