3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile

C16H23N9O — CID 90744869

IUPAC3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESCC1CCN(C(=O)CC#N)C(N)(N)C1N(C)c1nc(N)nc2[nH]ccc12
InChIInChI=1S/C16H23N9O/c1-9-5-8-25(11(26)3-6-17)16(19,20)12(9)24(2)14-10-4-7-21-13(10)22-15(18)23-14/h4,7,9,12H,3,5,8,19-20H2,1-2H3,(H3,18,21,22,23)
InChIKeyTZYPCUDGGUXJLP-UHFFFAOYSA-N
MW357.42 g/mol
LogP-0.30
Rot. Bonds3

About 3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 90744869) has the molecular formula C16H23N9O and a molecular weight of 357.42 g/mol. Its IUPAC name is 3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
PubChem CID90744869
Molecular FormulaC16H23N9O
Molecular Weight357.42 g/mol
Exact Mass357.20
IUPAC Name3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESCC1CCN(C(=O)CC#N)C(N)(N)C1N(C)c1nc(N)nc2[nH]ccc12
InChIInChI=1S/C16H23N9O/c1-9-5-8-25(11(26)3-6-17)16(19,20)12(9)24(2)14-10-4-7-21-13(10)22-15(18)23-14/h4,7,9,12H,3,5,8,19-20H2,1-2H3,(H3,18,21,22,23)
InChIKeyTZYPCUDGGUXJLP-UHFFFAOYSA-N
XLogP-0.30
TPSA166.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 75060862
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
3-[4-methyl-3-(methylamino)piperidin-1-yl]-3-oxopropanenitrile;3-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 158802221
3-[2,2,3,3,6,6-hexahydroxy-4-methyl-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 91365690
bis(carbon dioxide);2-hydroxy-2-methylpropanoic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159719643
methane;3-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159108542
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile)
CID 167673857
3-[2-amino-3-[[6-(ethylideneamino)-5-methyl-2-oxo-1H-pyrimidin-4-yl]-methylamino]-2-hydroxy-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 91018726
4-[[(4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 166943269
3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile
CID 118911645
1-[2-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]acetyl]cyclopropane-1-carbonitrile
CID 126513932
3-[(4R)-4-methyl-3-[(5-methyl-3-oxohex-4-enyl)-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 58263645

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 90744869) is 3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is CC1CCN(C(=O)CC#N)C(N)(N)C1N(C)c1nc(N)nc2[nH]ccc12.
What is the InChIKey of 3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is TZYPCUDGGUXJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N9O/c1-9-5-8-25(11(26)3-6-17)16(19,20)12(9)24(2)14-10-4-7-21-13(10)22-15(18)23-14/h4,7,9,12H,3,5,8,19-20H2,1-2H3,(H3,18,21,22,23).
What are the key properties of 3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile?
3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 357.42 g/mol, XLogP of -0.30, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-diamino-3-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 90744869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).