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

C32H39N7O2S — CID 147630495

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

(2S)-N-(cyclopropylmethyl)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carboxamide (PubChem CID 147630495) has the molecular formula C32H39N7O2S and a molecular weight of 585.78 g/mol. Its IUPAC name is (2S)-N-(cyclopropylmethyl)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(cyclopropylmethyl)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carboxamide
• PubChem CID: 147630495
• Molecular Formula: C32H39N7O2S
• Molecular Weight: 585.78 g/mol
• Exact Mass: 585.29
• IUPAC Name: (2S)-N-(cyclopropylmethyl)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carboxamide
• SMILES: CCN(CC)[C@@H](C)CCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NCC2CC2)c1
• InChI: InChI=1S/C32H39N7O2S/c1-4-37(5-2)21(3)8-11-28(40)23-17-26(24-20-34-39-15-12-25(36-31(24)39)29-7-6-16-42-29)35-30(18-23)38-14-13-27(38)32(41)33-19-22-9-10-22/h6-7,12,15-18,20-22,27H,4-5,8-11,13-14,19H2,1-3H3,(H,33,41)/t21-,27-/m0/s1
• InChIKey: GFPQWUKGVBJZMP-IDISGSTGSA-N
• XLogP: 5.32
• TPSA: 95.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.78
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(cyclopropylmethyl)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carboxamide (CID 147630495) is (2S)-N-(cyclopropylmethyl)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-(cyclopropylmethyl)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carboxamide is CCN(CC)[C@@H](C)CCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NCC2CC2)c1.

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

The InChIKey is GFPQWUKGVBJZMP-IDISGSTGSA-N. The full InChI is InChI=1S/C32H39N7O2S/c1-4-37(5-2)21(3)8-11-28(40)23-17-26(24-20-34-39-15-12-25(36-31(24)39)29-7-6-16-42-29)35-30(18-23)38-14-13-27(38)32(41)33-19-22-9-10-22/h6-7,12,15-18,20-22,27H,4-5,8-11,13-14,19H2,1-3H3,(H,33,41)/t21-,27-/m0/s1.

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

(2S)-N-(cyclopropylmethyl)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carboxamide has a molecular weight of 585.78 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)-N-(cyclopropylmethyl)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carboxamide is sourced from PubChem (CID 147630495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).