(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide

C31H39N7O2S — CID 157135648

About (2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide

(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide (PubChem CID 157135648) has the molecular formula C31H39N7O2S and a molecular weight of 573.77 g/mol. Its IUPAC name is (2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide
• PubChem CID: 157135648
• Molecular Formula: C31H39N7O2S
• Molecular Weight: 573.77 g/mol
• Exact Mass: 573.29
• IUPAC Name: (2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide
• SMILES: CCCNC(=O)[C@@H]1CCN1c1cc(C(=O)CC[C@H](C)N(CC)CC)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
• InChI: InChI=1S/C31H39N7O2S/c1-5-14-32-31(40)26-13-15-37(26)29-19-22(27(39)11-10-21(4)36(6-2)7-3)18-25(34-29)23-20-33-38-16-12-24(35-30(23)38)28-9-8-17-41-28/h8-9,12,16-21,26H,5-7,10-11,13-15H2,1-4H3,(H,32,40)/t21-,26-/m0/s1
• InChIKey: SBLGRJVTLTYGTM-LVXARBLLSA-N
• XLogP: 5.32
• TPSA: 95.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.77
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide?

The IUPAC name of (2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide (CID 157135648) is (2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide?

The canonical SMILES for (2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide is CCCNC(=O)[C@@H]1CCN1c1cc(C(=O)CC[C@H](C)N(CC)CC)cc(-c2cnn3ccc(-c4cccs4)nc23)n1.

What is the InChIKey of (2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide?

The InChIKey is SBLGRJVTLTYGTM-LVXARBLLSA-N. The full InChI is InChI=1S/C31H39N7O2S/c1-5-14-32-31(40)26-13-15-37(26)29-19-22(27(39)11-10-21(4)36(6-2)7-3)18-25(34-29)23-20-33-38-16-12-24(35-30(23)38)28-9-8-17-41-28/h8-9,12,16-21,26H,5-7,10-11,13-15H2,1-4H3,(H,32,40)/t21-,26-/m0/s1.

What are the key properties of (2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide?

(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide has a molecular weight of 573.77 g/mol, XLogP of 5.32, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide is sourced from PubChem (CID 157135648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).