(4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one)

C69H75N15O4S3 — CID 158709548

About (4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one)

(4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one) (PubChem CID 158709548) has the molecular formula C69H75N15O4S3 and a molecular weight of 1274.66 g/mol. Its IUPAC name is (4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one).

Molecular Properties

• Compound Name: (4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one)
• PubChem CID: 158709548
• Molecular Formula: C69H75N15O4S3
• Molecular Weight: 1274.66 g/mol
• Exact Mass: 1273.53
• IUPAC Name: (4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one)
• SMILES: CCC=O.CCCN[C@@H](C)CCC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.CCCN[C@@H](C)CCC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.C[C@H](N)CCC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1
• InChI: InChI=1S/2C23H25N5OS.C20H19N5OS.C3H6O/c2*1-3-10-24-16(2)6-7-21(29)17-8-11-25-20(14-17)18-15-26-28-12-9-19(27-23(18)28)22-5-4-13-30-22;1-13(21)4-5-18(26)14-6-8-22-17(11-14)15-12-23-25-9-7-16(24-20(15)25)19-3-2-10-27-19;1-2-3-4/h2*4-5,8-9,11-16,24H,3,6-7,10H2,1-2H3;2-3,6-13H,4-5,21H2,1H3;3H,2H2,1H3/t2*16-;13-;/m000./s1
• InChIKey: IINXDKRFQQNOGA-GXBWUWNUSA-N
• XLogP: 14.17
• TPSA: 247.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.66
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one)?

The IUPAC name of (4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one) (CID 158709548) is (4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one).

What is the SMILES notation for (4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one)?

The canonical SMILES for (4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one) is CCC=O.CCCN[C@@H](C)CCC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.CCCN[C@@H](C)CCC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.C[C@H](N)CCC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1.

What is the InChIKey of (4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one)?

The InChIKey is IINXDKRFQQNOGA-GXBWUWNUSA-N. The full InChI is InChI=1S/2C23H25N5OS.C20H19N5OS.C3H6O/c2*1-3-10-24-16(2)6-7-21(29)17-8-11-25-20(14-17)18-15-26-28-12-9-19(27-23(18)28)22-5-4-13-30-22;1-13(21)4-5-18(26)14-6-8-22-17(11-14)15-12-23-25-9-7-16(24-20(15)25)19-3-2-10-27-19;1-2-3-4/h2*4-5,8-9,11-16,24H,3,6-7,10H2,1-2H3;2-3,6-13H,4-5,21H2,1H3;3H,2H2,1H3/t2*16-;13-;/m000./s1.

What are the key properties of (4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one)?

(4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one) has a molecular weight of 1274.66 g/mol, XLogP of 14.17, 25 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;propanal;bis((4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one) is sourced from PubChem (CID 158709548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).