(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid

C16H19N6O4P — CID 53372673

IUPAC(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
SMILESN#CC[C@@H](C1CCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O
InChIInChI=1S/C16H16N6.H3O4P/c17-6-4-14(11-2-1-3-11)22-9-12(8-21-22)15-13-5-7-18-16(13)20-10-19-15;1-5(2,3)4/h5,7-11,14H,1-4H2,(H,18,19,20);(H3,1,2,3,4)/t14-;/m0./s1
InChIKeyJHTUVISJBVJNTB-UQKRIMTDSA-N
MW390.34 g/mol
LogP2.15
Rot. Bonds4

About (3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid

(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid (PubChem CID 53372673) has the molecular formula C16H19N6O4P and a molecular weight of 390.34 g/mol. Its IUPAC name is (3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid.

Molecular Properties

Compound Name(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
PubChem CID53372673
Molecular FormulaC16H19N6O4P
Molecular Weight390.34 g/mol
Exact Mass390.12
IUPAC Name(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
SMILESN#CC[C@@H](C1CCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O
InChIInChI=1S/C16H16N6.H3O4P/c17-6-4-14(11-2-1-3-11)22-9-12(8-21-22)15-13-5-7-18-16(13)20-10-19-15;1-5(2,3)4/h5,7-11,14H,1-4H2,(H,18,19,20);(H3,1,2,3,4)/t14-;/m0./s1
InChIKeyJHTUVISJBVJNTB-UQKRIMTDSA-N
XLogP2.15
TPSA160.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[3-(trifluoromethyl)cyclobutyl]propanenitrile
CID 176734774
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanoic acid
CID 130203785
4-[1-(1-cyclopentylbut-3-ynyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
CID 86613013
4-[1-(1-cyclopentyl-4,4-difluorobutyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478013
3-(2,2-diamino-5,5-dihydroxycyclopentyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 123489134
4-[1-(2-cyano-1-cyclopentylethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 138597587
3-(4-methylpyrrolidin-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 174655807
(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
3-[(3S)-1-(5-bromo-1,3-thiazol-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 174783954
3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
CID 121427634

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid?
The IUPAC name of (3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid (CID 53372673) is (3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid.
What is the SMILES notation for (3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid?
The canonical SMILES for (3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid is N#CC[C@@H](C1CCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O.
What is the InChIKey of (3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid?
The InChIKey is JHTUVISJBVJNTB-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H16N6.H3O4P/c17-6-4-14(11-2-1-3-11)22-9-12(8-21-22)15-13-5-7-18-16(13)20-10-19-15;1-5(2,3)4/h5,7-11,14H,1-4H2,(H,18,19,20);(H3,1,2,3,4)/t14-;/m0./s1.
What are the key properties of (3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid?
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid has a molecular weight of 390.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid is sourced from PubChem (CID 53372673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).