N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride

C13H21Cl2N5 — CID 78357867

IUPACN-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
SMILESC[C@H]1CCNC[C@H]1N(C)c1ncnc2[nH]ccc12.Cl.Cl
InChIInChI=1S/C13H19N5.2ClH/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);2*1H/t9-,11+;;/m0../s1
InChIKeyKSODOXNLLQKTEM-NAUXGDFUSA-N
MW318.25 g/mol
LogP2.24
Rot. Bonds2

About N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride

N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride (PubChem CID 78357867) has the molecular formula C13H21Cl2N5 and a molecular weight of 318.25 g/mol. Its IUPAC name is N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
PubChem CID78357867
Molecular FormulaC13H21Cl2N5
Molecular Weight318.25 g/mol
Exact Mass317.12
IUPAC NameN-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
SMILESC[C@H]1CCNC[C@H]1N(C)c1ncnc2[nH]ccc12.Cl.Cl
InChIInChI=1S/C13H19N5.2ClH/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);2*1H/t9-,11+;;/m0../s1
InChIKeyKSODOXNLLQKTEM-NAUXGDFUSA-N
XLogP2.24
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride with MolForge

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Related Compounds

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
N-methyl-N-(2-methylcyclopentyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 172970961
2-deuterio-N-(dideuteriomethyl)-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 123939106
N-methyl-N-[4-(2-phenylethyl)piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69428176
N-(2,4-dimethylcyclohexyl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 68682476
N,2-dimethylcyclohexan-1-amine;N-methyl-N-(2-methylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 70208859
N-methyl-N-(4-methylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22484511
(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 57434379
N,4-dimethyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxamide
CID 68742122
N-methyl-N-[(3R,4R)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-amine
CID 139024298
N-methyl-N-(4-methyl-1-pyridin-2-ylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22282908

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride (CID 78357867) is N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride is C[C@H]1CCNC[C@H]1N(C)c1ncnc2[nH]ccc12.Cl.Cl.
What is the InChIKey of N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride?
The InChIKey is KSODOXNLLQKTEM-NAUXGDFUSA-N. The full InChI is InChI=1S/C13H19N5.2ClH/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);2*1H/t9-,11+;;/m0../s1.
What are the key properties of N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride?
N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride has a molecular weight of 318.25 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S,4S)-4-methylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 78357867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).