[(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone

C21H20N6O2S — CID 134540003

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H](N)C2)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
InChIInChI=1S/C21H20N6O2S/c1-29-19-10-13(21(28)26-6-4-14(22)12-26)9-17(24-19)15-11-23-27-7-5-16(25-20(15)27)18-3-2-8-30-18/h2-3,5,7-11,14H,4,6,12,22H2,1H3/t14-/m0/s1
InChIKeyDABXZKCNVFCYGJ-AWEZNQCLSA-N
MW420.50 g/mol
LogP2.70
Rot. Bonds4

About [(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone

[(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone (PubChem CID 134540003) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
PubChem CID134540003
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
SMILESCOc1cc(C(=O)N2CC[C@H](N)C2)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
InChIInChI=1S/C21H20N6O2S/c1-29-19-10-13(21(28)26-6-4-14(22)12-26)9-17(24-19)15-11-23-27-7-5-16(25-20(15)27)18-3-2-8-30-18/h2-3,5,7-11,14H,4,6,12,22H2,1H3/t14-/m0/s1
InChIKeyDABXZKCNVFCYGJ-AWEZNQCLSA-N
XLogP2.70
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone (CID 134540003) is [(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone is COc1cc(C(=O)N2CC[C@H](N)C2)cc(-c2cnn3ccc(-c4cccs4)nc23)n1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
The InChIKey is DABXZKCNVFCYGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-29-19-10-13(21(28)26-6-4-14(22)12-26)9-17(24-19)15-11-23-27-7-5-16(25-20(15)27)18-3-2-8-30-18/h2-3,5,7-11,14H,4,6,12,22H2,1H3/t14-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone?
[(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone has a molecular weight of 420.50 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[2-methoxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 134540003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).