US10100058, Example 211

C27H33N7O2S — CID 134539877

IUPACN-[(2S)-2-(diethylamino)propyl]-2-morpholin-4-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)C1=CC(=NC(=C1)N2CCOCC2)C3=C4N=C(C=CN4N=C3)C5=CC=CS5
InChIInChI=1S/C27H33N7O2S/c1-4-32(5-2)19(3)17-28-27(35)20-15-23(30-25(16-20)33-10-12-36-13-11-33)21-18-29-34-9-8-22(31-26(21)34)24-7-6-14-37-24/h6-9,14-16,18-19H,4-5,10-13,17H2,1-3H3,(H,28,35)/t19-/m0/s1
InChIKeyFYHZELWOVJKBPP-IBGZPJMESA-N
MW519.70 g/mol
LogP2.90
Rot. Bonds9

About US10100058, Example 211

US10100058, Example 211 (PubChem CID 134539877) has the molecular formula C27H33N7O2S and a molecular weight of 519.70 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-morpholin-4-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameUS10100058, Example 211
PubChem CID134539877
Molecular FormulaC27H33N7O2S
Molecular Weight519.70 g/mol
Exact Mass519.24
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-morpholin-4-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)C1=CC(=NC(=C1)N2CCOCC2)C3=C4N=C(C=CN4N=C3)C5=CC=CS5
InChIInChI=1S/C27H33N7O2S/c1-4-32(5-2)19(3)17-28-27(35)20-15-23(30-25(16-20)33-10-12-36-13-11-33)21-18-29-34-9-8-22(31-26(21)34)24-7-6-14-37-24/h6-9,14-16,18-19H,4-5,10-13,17H2,1-3H3,(H,28,35)/t19-/m0/s1
InChIKeyFYHZELWOVJKBPP-IBGZPJMESA-N
XLogP2.90
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity738

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.70
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Indiplon
CID 6450813
Temuterkib
CID 121408882
US10100058, Example 145
CID 134540190
Jqez5
CID 121322599
N-[(1R,2S)-2-aminocyclohexyl]-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
CID 59603842
Mark-IN-4
CID 68776463
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]thiophene-3-carboxamide
CID 89913832
(3R)-3-(methoxymethyl)-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 122604308
US10100058, Example 162
CID 134539487
US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 229
CID 134539886

Frequently Asked Questions

What is the IUPAC name of US10100058, Example 211?
The IUPAC name of US10100058, Example 211 (CID 134539877) is N-[(2S)-2-(diethylamino)propyl]-2-morpholin-4-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for US10100058, Example 211?
The canonical SMILES for US10100058, Example 211 is CCN(CC)[C@@H](C)CNC(=O)C1=CC(=NC(=C1)N2CCOCC2)C3=C4N=C(C=CN4N=C3)C5=CC=CS5.
What is the InChIKey of US10100058, Example 211?
The InChIKey is FYHZELWOVJKBPP-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33N7O2S/c1-4-32(5-2)19(3)17-28-27(35)20-15-23(30-25(16-20)33-10-12-36-13-11-33)21-18-29-34-9-8-22(31-26(21)34)24-7-6-14-37-24/h6-9,14-16,18-19H,4-5,10-13,17H2,1-3H3,(H,28,35)/t19-/m0/s1.
What are the key properties of US10100058, Example 211?
US10100058, Example 211 has a molecular weight of 519.70 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for US10100058, Example 211 is sourced from PubChem (CID 134539877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).