(1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

C20H30N6O2 — CID 124680026

IUPAC(1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESCCc1cc(N2CCCn3nc([C@H](O)CO)cc3C2)nc(N2CCCCC2)n1
InChIInChI=1S/C20H30N6O2/c1-2-15-11-19(22-20(21-15)24-7-4-3-5-8-24)25-9-6-10-26-16(13-25)12-17(23-26)18(28)14-27/h11-12,18,27-28H,2-10,13-14H2,1H3/t18-/m1/s1
InChIKeyHGKXGPUUZSAVGA-GOSISDBHSA-N
MW386.50 g/mol
LogP1.66
Rot. Bonds5

About (1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

(1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (PubChem CID 124680026) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
PubChem CID124680026
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name(1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESCCc1cc(N2CCCn3nc([C@H](O)CO)cc3C2)nc(N2CCCCC2)n1
InChIInChI=1S/C20H30N6O2/c1-2-15-11-19(22-20(21-15)24-7-4-3-5-8-24)25-9-6-10-26-16(13-25)12-17(23-26)18(28)14-27/h11-12,18,27-28H,2-10,13-14H2,1H3/t18-/m1/s1
InChIKeyHGKXGPUUZSAVGA-GOSISDBHSA-N
XLogP1.66
TPSA90.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol with MolForge

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Related Compounds

1-[5-(2,6-dimethoxypyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 91774898
(1S)-1-[5-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 99976134
1-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 91795961
(1S)-1-[5-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 99974242
(1S)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 99972274
(5R)-9-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97148136
1-[5-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 90648602
1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 90653195
2-(dimethylamino)-1-[5-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol
CID 91840158
(4S,5S)-9-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
CID 163306327
(1R)-1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 99974181
1-[5-[2-(1,3-thiazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 91795721

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (CID 124680026) is (1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is CCc1cc(N2CCCn3nc([C@H](O)CO)cc3C2)nc(N2CCCCC2)n1.
What is the InChIKey of (1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The InChIKey is HGKXGPUUZSAVGA-GOSISDBHSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-2-15-11-19(22-20(21-15)24-7-4-3-5-8-24)25-9-6-10-26-16(13-25)12-17(23-26)18(28)14-27/h11-12,18,27-28H,2-10,13-14H2,1H3/t18-/m1/s1.
What are the key properties of (1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
(1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol has a molecular weight of 386.50 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 124680026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).