(4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one

C23H24N4O2S — CID 160672675

IUPAC(4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one
SMILESC[C@@H](CCC(=O)c1ccnc(-c2ccn3ccc(-c4cccs4)nc23)c1)NCCO
InChIInChI=1S/C23H24N4O2S/c1-16(24-10-13-28)4-5-21(29)17-6-9-25-20(15-17)18-7-11-27-12-8-19(26-23(18)27)22-3-2-14-30-22/h2-3,6-9,11-12,14-16,24,28H,4-5,10,13H2,1H3/t16-/m0/s1
InChIKeyZQRVRDKPSSWULD-INIZCTEOSA-N
MW420.54 g/mol
LogP4.06
Rot. Bonds9

About (4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one

(4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one (PubChem CID 160672675) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one.

Molecular Properties

Compound Name(4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one
PubChem CID160672675
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name(4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one
SMILESC[C@@H](CCC(=O)c1ccnc(-c2ccn3ccc(-c4cccs4)nc23)c1)NCCO
InChIInChI=1S/C23H24N4O2S/c1-16(24-10-13-28)4-5-21(29)17-6-9-25-20(15-17)18-7-11-27-12-8-19(26-23(18)27)22-3-2-14-30-22/h2-3,6-9,11-12,14-16,24,28H,4-5,10,13H2,1H3/t16-/m0/s1
InChIKeyZQRVRDKPSSWULD-INIZCTEOSA-N
XLogP4.06
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
CID 153180581
(4S)-4-amino-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one;2-[tert-butyl(dimethyl)silyl]oxyacetaldehyde;bis((4S)-4-(2-hydroxyethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one);(4S)-4-(propylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
CID 161101002
N-[(2S)-2-(diethylamino)propyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539764
N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide
CID 157404362
(4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
CID 161283088
2-(1-thiophen-2-ylethylamino)ethanol
CID 43151185
(4S)-4-(diethylamino)-1-[2-(2-pyrazin-2-ylethoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
CID 157084883
N-methyl-N-[(5-methylpiperidin-2-yl)methyl]-2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134558476
N-[(2S)-2-(diethylamino)propyl]-2-(1,3-oxazol-2-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539753
(4S)-4-(diethylamino)-1-[2-(1H-pyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
CID 158109927
3,6-diazabicyclo[3.2.2]nonan-3-yl-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]methanone
CID 134554023
(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide
CID 157135648

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one?
The IUPAC name of (4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one (CID 160672675) is (4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one.
What is the SMILES notation for (4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one?
The canonical SMILES for (4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one is C[C@@H](CCC(=O)c1ccnc(-c2ccn3ccc(-c4cccs4)nc23)c1)NCCO.
What is the InChIKey of (4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one?
The InChIKey is ZQRVRDKPSSWULD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-16(24-10-13-28)4-5-21(29)17-6-9-25-20(15-17)18-7-11-27-12-8-19(26-23(18)27)22-3-2-14-30-22/h2-3,6-9,11-12,14-16,24,28H,4-5,10,13H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one?
(4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one has a molecular weight of 420.54 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-hydroxyethylamino)-1-[2-(2-thiophen-2-ylpyrrolo[1,2-a]pyrimidin-8-yl)-4-pyridinyl]pentan-1-one is sourced from PubChem (CID 160672675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).