N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile

C16H22N6 — CID 143542350

IUPACN-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile
SMILESC=C(CC#N)N1CCCCC1.CNc1ncnc2[nH]ccc12
InChIInChI=1S/C9H14N2.C7H8N4/c1-9(5-6-10)11-7-3-2-4-8-11;1-8-6-5-2-3-9-7(5)11-4-10-6/h1-5,7-8H2;2-4H,1H3,(H2,8,9,10,11)
InChIKeyMGJGREIEYBVBFK-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.90
Rot. Bonds3

About N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile

N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile (PubChem CID 143542350) has the molecular formula C16H22N6 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile.

Molecular Properties

Compound NameN-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile
PubChem CID143542350
Molecular FormulaC16H22N6
Molecular Weight298.39 g/mol
Exact Mass298.19
IUPAC NameN-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile
SMILESC=C(CC#N)N1CCCCC1.CNc1ncnc2[nH]ccc12
InChIInChI=1S/C9H14N2.C7H8N4/c1-9(5-6-10)11-7-3-2-4-8-11;1-8-6-5-2-3-9-7(5)11-4-10-6/h1-5,7-8H2;2-4H,1H3,(H2,8,9,10,11)
InChIKeyMGJGREIEYBVBFK-UHFFFAOYSA-N
XLogP2.90
TPSA80.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
(Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile
CID 118115901
3-[(7S)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptan-5-yl]-3-oxopropanenitrile
CID 118911645
3-[(3R)-3-[ethyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537185
1-[(3R)-3-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one
CID 126763758
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine oxide
CID 134786206
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
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-[(3R)-3-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 162174537
3-oxo-3-[9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,9-diazaspiro[4.5]decan-1-yl]propanenitrile
CID 50913914

Frequently Asked Questions

What is the IUPAC name of N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile?
The IUPAC name of N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile (CID 143542350) is N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile.
What is the SMILES notation for N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile?
The canonical SMILES for N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile is C=C(CC#N)N1CCCCC1.CNc1ncnc2[nH]ccc12.
What is the InChIKey of N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile?
The InChIKey is MGJGREIEYBVBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2.C7H8N4/c1-9(5-6-10)11-7-3-2-4-8-11;1-8-6-5-2-3-9-7(5)11-4-10-6/h1-5,7-8H2;2-4H,1H3,(H2,8,9,10,11).
What are the key properties of N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile?
N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile has a molecular weight of 298.39 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;3-piperidin-1-ylbut-3-enenitrile is sourced from PubChem (CID 143542350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).