N-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

C25H28N8O2S — CID 134558411

IUPACN-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCC(N)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NC)c1
InChIInChI=1S/C25H28N8O2S/c1-3-16(26)13-28-24(34)15-11-19(30-22(12-15)32-8-7-20(32)25(35)27-2)17-14-29-33-9-6-18(31-23(17)33)21-5-4-10-36-21/h4-6,9-12,14,16,20H,3,7-8,13,26H2,1-2H3,(H,27,35)(H,28,34)/t16?,20-/m0/s1
InChIKeyLULAYWYVRQTHMU-FZCLLLDFSA-N
MW504.62 g/mol
LogP2.31
Rot. Bonds8

About N-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

N-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134558411) has the molecular formula C25H28N8O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is N-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134558411
Molecular FormulaC25H28N8O2S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC NameN-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCC(N)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NC)c1
InChIInChI=1S/C25H28N8O2S/c1-3-16(26)13-28-24(34)15-11-19(30-22(12-15)32-8-7-20(32)25(35)27-2)17-14-29-33-9-6-18(31-23(17)33)21-5-4-10-36-21/h4-6,9-12,14,16,20H,3,7-8,13,26H2,1-2H3,(H,27,35)(H,28,34)/t16?,20-/m0/s1
InChIKeyLULAYWYVRQTHMU-FZCLLLDFSA-N
XLogP2.31
TPSA130.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134558411) is N-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCC(N)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NC)c1.
What is the InChIKey of N-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is LULAYWYVRQTHMU-FZCLLLDFSA-N. The full InChI is InChI=1S/C25H28N8O2S/c1-3-16(26)13-28-24(34)15-11-19(30-22(12-15)32-8-7-20(32)25(35)27-2)17-14-29-33-9-6-18(31-23(17)33)21-5-4-10-36-21/h4-6,9-12,14,16,20H,3,7-8,13,26H2,1-2H3,(H,27,35)(H,28,34)/t16?,20-/m0/s1.
What are the key properties of N-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 504.62 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134558411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).