5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine

C16H16N8 — CID 140934992

IUPAC5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine
SMILES[C-]#[N+]c1cnc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)cn1
InChIInChI=1S/C16H16N8/c1-17-13-7-20-14(8-19-13)23(2)11-4-6-24(9-11)16-12-3-5-18-15(12)21-10-22-16/h3,5,7-8,10-11H,4,6,9H2,2H3,(H,18,21,22)/t11-/m1/s1
InChIKeyNYUFJTJBCOCZRG-LLVKDONJSA-N
MW320.36 g/mol
LogP2.01
Rot. Bonds3

About 5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine

5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine (PubChem CID 140934992) has the molecular formula C16H16N8 and a molecular weight of 320.36 g/mol. Its IUPAC name is 5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine
PubChem CID140934992
Molecular FormulaC16H16N8
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine
SMILES[C-]#[N+]c1cnc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)cn1
InChIInChI=1S/C16H16N8/c1-17-13-7-20-14(8-19-13)23(2)11-4-6-24(9-11)16-12-3-5-18-15(12)21-10-22-16/h3,5,7-8,10-11H,4,6,9H2,2H3,(H,18,21,22)/t11-/m1/s1
InChIKeyNYUFJTJBCOCZRG-LLVKDONJSA-N
XLogP2.01
TPSA78.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-isocyano-N-methyl-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyridin-2-amine
CID 140717536
(3R)-N-(3-isocyanophenyl)-N-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 140613497
2-iodo-1-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]ethanone
CID 122591752
N,N-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
CID 138993786
N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]propane-2-sulfonamide
CID 56848778
N-methyl-N-prop-2-ynyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 123829826
3-(3-fluoro-4-isocyanophenyl)-1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]urea
CID 140935003
N-methyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]cyclopropanesulfonamide
CID 154582611
N,4-dimethyl-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]pyrimidin-2-amine
CID 171995868
1-(4-fluorophenyl)-N-[6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]-3-pyridinyl]methanesulfonamide;methane
CID 158412586
4-[3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167838700
1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
CID 56837042

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine?
The IUPAC name of 5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine (CID 140934992) is 5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine.
What is the SMILES notation for 5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine?
The canonical SMILES for 5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine is [C-]#[N+]c1cnc(N(C)[C@@H]2CCN(c3ncnc4[nH]ccc34)C2)cn1.
What is the InChIKey of 5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine?
The InChIKey is NYUFJTJBCOCZRG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16N8/c1-17-13-7-20-14(8-19-13)23(2)11-4-6-24(9-11)16-12-3-5-18-15(12)21-10-22-16/h3,5,7-8,10-11H,4,6,9H2,2H3,(H,18,21,22)/t11-/m1/s1.
What are the key properties of 5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine?
5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine has a molecular weight of 320.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-N-methyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]pyrazin-2-amine is sourced from PubChem (CID 140934992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).