3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C17H20N8O2 — CID 123489134

IUPAC3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1C(N)(N)CCC1(O)O)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H20N8O2/c18-5-1-12(14-16(19,20)3-4-17(14,26)27)25-8-10(7-24-25)13-11-2-6-21-15(11)23-9-22-13/h2,6-9,12,14,26-27H,1,3-4,19-20H2,(H,21,22,23)
InChIKeyOHDVCARJFBGONM-UHFFFAOYSA-N
MW368.40 g/mol
LogP-0.02
Rot. Bonds4

About 3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 123489134) has the molecular formula C17H20N8O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID123489134
Molecular FormulaC17H20N8O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CCC(C1C(N)(N)CCC1(O)O)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H20N8O2/c18-5-1-12(14-16(19,20)3-4-17(14,26)27)25-8-10(7-24-25)13-11-2-6-21-15(11)23-9-22-13/h2,6-9,12,14,26-27H,1,3-4,19-20H2,(H,21,22,23)
InChIKeyOHDVCARJFBGONM-UHFFFAOYSA-N
XLogP-0.02
TPSA175.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
3-(4-methylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 174655807
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176734774
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176733043
(3S)-3-deuterio-3-(1,2,2,5,5-pentadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 72704986
(3S)-3-deuterio-3-(1,3,3,4,4-pentadeuteriocyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 72704791
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
3-(3-fluoro-1-phosphanylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 91140353
1-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]cyclopropane-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 66597672
3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile
CID 91479820

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 123489134) is 3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CCC(C1C(N)(N)CCC1(O)O)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is OHDVCARJFBGONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O2/c18-5-1-12(14-16(19,20)3-4-17(14,26)27)25-8-10(7-24-25)13-11-2-6-21-15(11)23-9-22-13/h2,6-9,12,14,26-27H,1,3-4,19-20H2,(H,21,22,23).
What are the key properties of 3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 368.40 g/mol, XLogP of -0.02, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 123489134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).