(3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

C18H22N8O — CID 129264658

IUPAC(3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](Cc1ccc(-c2cnc(N)nc2)nc1)c1nn[nH]n1
InChIInChI=1S/C18H22N8O/c1-3-4-14(11(2)27)15(17-23-25-26-24-17)7-12-5-6-16(20-8-12)13-9-21-18(19)22-10-13/h5-6,8-10,14-15H,3-4,7H2,1-2H3,(H2,19,21,22)(H,23,24,25,26)/t14-,15+/m1/s1
InChIKeyFGFRUVNGAXIQAS-CABCVRRESA-N
MW366.43 g/mol
LogP1.97
Rot. Bonds8

About (3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

(3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (PubChem CID 129264658) has the molecular formula C18H22N8O and a molecular weight of 366.43 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
PubChem CID129264658
Molecular FormulaC18H22N8O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name(3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](Cc1ccc(-c2cnc(N)nc2)nc1)c1nn[nH]n1
InChIInChI=1S/C18H22N8O/c1-3-4-14(11(2)27)15(17-23-25-26-24-17)7-12-5-6-16(20-8-12)13-9-21-18(19)22-10-13/h5-6,8-10,14-15H,3-4,7H2,1-2H3,(H2,19,21,22)(H,23,24,25,26)/t14-,15+/m1/s1
InChIKeyFGFRUVNGAXIQAS-CABCVRRESA-N
XLogP1.97
TPSA136.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The IUPAC name of (3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (CID 129264658) is (3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.
What is the SMILES notation for (3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The canonical SMILES for (3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is CCC[C@H](C(C)=O)[C@H](Cc1ccc(-c2cnc(N)nc2)nc1)c1nn[nH]n1.
What is the InChIKey of (3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The InChIKey is FGFRUVNGAXIQAS-CABCVRRESA-N. The full InChI is InChI=1S/C18H22N8O/c1-3-4-14(11(2)27)15(17-23-25-26-24-17)7-12-5-6-16(20-8-12)13-9-21-18(19)22-10-13/h5-6,8-10,14-15H,3-4,7H2,1-2H3,(H2,19,21,22)(H,23,24,25,26)/t14-,15+/m1/s1.
What are the key properties of (3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
(3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one has a molecular weight of 366.43 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is sourced from PubChem (CID 129264658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).