(4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one

C22H24N8O2S — CID 126491486

IUPAC(4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one
SMILESNC1CCN(C(=O)c2ccc(-c3cc(NC4CC4)n4ncc(/C=C5/CNC(=O)N5)c4n3)s2)C1
InChIInChI=1S/C22H24N8O2S/c23-13-5-6-29(11-13)21(31)18-4-3-17(33-18)16-8-19(26-14-1-2-14)30-20(28-16)12(9-25-30)7-15-10-24-22(32)27-15/h3-4,7-9,13-14,26H,1-2,5-6,10-11,23H2,(H2,24,27,32)/b15-7-
InChIKeyUKYSAVUCTYLFPP-CHHVJCJISA-N
MW464.56 g/mol
LogP1.86
Rot. Bonds5

About (4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one

(4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one (PubChem CID 126491486) has the molecular formula C22H24N8O2S and a molecular weight of 464.56 g/mol. Its IUPAC name is (4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one.

Molecular Properties

Compound Name(4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one
PubChem CID126491486
Molecular FormulaC22H24N8O2S
Molecular Weight464.56 g/mol
Exact Mass464.17
IUPAC Name(4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one
SMILESNC1CCN(C(=O)c2ccc(-c3cc(NC4CC4)n4ncc(/C=C5/CNC(=O)N5)c4n3)s2)C1
InChIInChI=1S/C22H24N8O2S/c23-13-5-6-29(11-13)21(31)18-4-3-17(33-18)16-8-19(26-14-1-2-14)30-20(28-16)12(9-25-30)7-15-10-24-22(32)27-15/h3-4,7-9,13-14,26H,1-2,5-6,10-11,23H2,(H2,24,27,32)/b15-7-
InChIKeyUKYSAVUCTYLFPP-CHHVJCJISA-N
XLogP1.86
TPSA129.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one?
The IUPAC name of (4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one (CID 126491486) is (4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one.
What is the SMILES notation for (4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one?
The canonical SMILES for (4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one is NC1CCN(C(=O)c2ccc(-c3cc(NC4CC4)n4ncc(/C=C5/CNC(=O)N5)c4n3)s2)C1.
What is the InChIKey of (4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one?
The InChIKey is UKYSAVUCTYLFPP-CHHVJCJISA-N. The full InChI is InChI=1S/C22H24N8O2S/c23-13-5-6-29(11-13)21(31)18-4-3-17(33-18)16-8-19(26-14-1-2-14)30-20(28-16)12(9-25-30)7-15-10-24-22(32)27-15/h3-4,7-9,13-14,26H,1-2,5-6,10-11,23H2,(H2,24,27,32)/b15-7-.
What are the key properties of (4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one?
(4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one has a molecular weight of 464.56 g/mol, XLogP of 1.86, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-[5-(3-aminopyrrolidine-1-carbonyl)thiophen-2-yl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]imidazolidin-2-one is sourced from PubChem (CID 126491486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).