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

C27H34N8O3S2 — CID 134539896

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(NS(C)(=O)=O)C2)c1
InChIInChI=1S/C27H34N8O3S2/c1-5-33(6-2)18(3)14-28-27(36)19-12-23(30-25(13-19)34-16-20(17-34)32-40(4,37)38)21-15-29-35-10-9-22(31-26(21)35)24-8-7-11-39-24/h7-13,15,18,20,32H,5-6,14,16-17H2,1-4H3,(H,28,36)/t18-/m0/s1
InChIKeyRTDMKCCTPCVPPF-SFHVURJKSA-N
MW582.76 g/mol
LogP2.72
Rot. Bonds11

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

N-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539896) has the molecular formula C27H34N8O3S2 and a molecular weight of 582.76 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539896
Molecular FormulaC27H34N8O3S2
Molecular Weight582.76 g/mol
Exact Mass582.22
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(NS(C)(=O)=O)C2)c1
InChIInChI=1S/C27H34N8O3S2/c1-5-33(6-2)18(3)14-28-27(36)19-12-23(30-25(13-19)34-16-20(17-34)32-40(4,37)38)21-15-29-35-10-9-22(31-26(21)35)24-8-7-11-39-24/h7-13,15,18,20,32H,5-6,14,16-17H2,1-4H3,(H,28,36)/t18-/m0/s1
InChIKeyRTDMKCCTPCVPPF-SFHVURJKSA-N
XLogP2.72
TPSA124.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.76
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539896) is N-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(NS(C)(=O)=O)C2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is RTDMKCCTPCVPPF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H34N8O3S2/c1-5-33(6-2)18(3)14-28-27(36)19-12-23(30-25(13-19)34-16-20(17-34)32-40(4,37)38)21-15-29-35-10-9-22(31-26(21)35)24-8-7-11-39-24/h7-13,15,18,20,32H,5-6,14,16-17H2,1-4H3,(H,28,36)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 582.76 g/mol, XLogP of 2.72, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-[3-(methanesulfonamido)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).