3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

C30H36N8O2 — CID 140927210

IUPAC3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)Cc1c(C(N)=O)cc(-c2cnn3ccc(-c4ccccc4)nc23)nc1N1CC[C@H]1C(=O)NC
InChIInChI=1S/C30H36N8O2/c1-5-36(6-2)19(3)16-22-21(27(31)39)17-25(35-28(22)37-14-13-26(37)30(40)32-4)23-18-33-38-15-12-24(34-29(23)38)20-10-8-7-9-11-20/h7-12,15,17-19,26H,5-6,13-14,16H2,1-4H3,(H2,31,39)(H,32,40)/t19-,26-/m0/s1
InChIKeyDCEPSHDHVSIWQG-SIBVEZHUSA-N
MW540.67 g/mol
LogP3.15
Rot. Bonds10

About 3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 140927210) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID140927210
Molecular FormulaC30H36N8O2
Molecular Weight540.67 g/mol
Exact Mass540.30
IUPAC Name3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)Cc1c(C(N)=O)cc(-c2cnn3ccc(-c4ccccc4)nc23)nc1N1CC[C@H]1C(=O)NC
InChIInChI=1S/C30H36N8O2/c1-5-36(6-2)19(3)16-22-21(27(31)39)17-25(35-28(22)37-14-13-26(37)30(40)32-4)23-18-33-38-15-12-24(34-29(23)38)20-10-8-7-9-11-20/h7-12,15,17-19,26H,5-6,13-14,16H2,1-4H3,(H2,31,39)(H,32,40)/t19-,26-/m0/s1
InChIKeyDCEPSHDHVSIWQG-SIBVEZHUSA-N
XLogP3.15
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of 3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 140927210) is 3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for 3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for 3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)Cc1c(C(N)=O)cc(-c2cnn3ccc(-c4ccccc4)nc23)nc1N1CC[C@H]1C(=O)NC.
What is the InChIKey of 3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is DCEPSHDHVSIWQG-SIBVEZHUSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-5-36(6-2)19(3)16-22-21(27(31)39)17-25(35-28(22)37-14-13-26(37)30(40)32-4)23-18-33-38-15-12-24(34-29(23)38)20-10-8-7-9-11-20/h7-12,15,17-19,26H,5-6,13-14,16H2,1-4H3,(H2,31,39)(H,32,40)/t19-,26-/m0/s1.
What are the key properties of 3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-phenylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 140927210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).