2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C13H19N5 — CID 123939106

IUPAC2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES[2H]c1nc(N(C([2H])[2H])[C@H]2CNCC[C@H]2C)c2cc[nH]c2n1
InChIInChI=1S/C13H19N5/c1-9-3-5-14-7-11(9)18(2)13-10-4-6-15-12(10)16-8-17-13/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1/i2D2,8D
InChIKeyXRIARWQZLGCQDM-BXNDEAEASA-N
MW248.35 g/mol
LogP1.39
Rot. Bonds3

About 2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 123939106) has the molecular formula C13H19N5 and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID123939106
Molecular FormulaC13H19N5
Molecular Weight248.35 g/mol
Exact Mass248.18
IUPAC Name2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILES[2H]c1nc(N(C([2H])[2H])[C@H]2CNCC[C@H]2C)c2cc[nH]c2n1
InChIInChI=1S/C13H19N5/c1-9-3-5-14-7-11(9)18(2)13-10-4-6-15-12(10)16-8-17-13/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1/i2D2,8D
InChIKeyXRIARWQZLGCQDM-BXNDEAEASA-N
XLogP1.39
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 78357867
2-chloro-N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 159001714
N-(4-ethylpiperidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 172970903
2-isocyano-1-[(3R,4R)-2,2,6,6-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone
CID 59575737
N-methyl-N-(2-methylcyclopentyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 172970961
N-methyl-N-[4-(2-phenylethyl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69428176
N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-amine
CID 139024298
N-(2,4-dimethylcyclohexyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 68682476
1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone
CID 89004127
N,2-dimethylcyclohexan-1-amine;N-methyl-N-(2-methylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 70208859
2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 59575813
2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 89004143

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 123939106) is 2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is [2H]c1nc(N(C([2H])[2H])[C@H]2CNCC[C@H]2C)c2cc[nH]c2n1.
What is the InChIKey of 2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XRIARWQZLGCQDM-BXNDEAEASA-N. The full InChI is InChI=1S/C13H19N5/c1-9-3-5-14-7-11(9)18(2)13-10-4-6-15-12(10)16-8-17-13/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1/i2D2,8D.
What are the key properties of 2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 248.35 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 123939106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).