N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H25N7 — CID 128981642

IUPACN-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C[C@@H]1CCCN(C)[C@H]1c1cncn1C)c1ncnc2[nH]ccc12
InChIInChI=1S/C18H25N7/c1-23-8-4-5-13(16(23)15-9-19-12-25(15)3)10-24(2)18-14-6-7-20-17(14)21-11-22-18/h6-7,9,11-13,16H,4-5,8,10H2,1-3H3,(H,20,21,22)/t13-,16+/m0/s1
InChIKeyWMXNKCJUPZWEFC-XJKSGUPXSA-N
MW339.45 g/mol
LogP2.21
Rot. Bonds4

About N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 128981642) has the molecular formula C18H25N7 and a molecular weight of 339.45 g/mol. Its IUPAC name is N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID128981642
Molecular FormulaC18H25N7
Molecular Weight339.45 g/mol
Exact Mass339.22
IUPAC NameN-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(C[C@@H]1CCCN(C)[C@H]1c1cncn1C)c1ncnc2[nH]ccc12
InChIInChI=1S/C18H25N7/c1-23-8-4-5-13(16(23)15-9-19-12-25(15)3)10-24(2)18-14-6-7-20-17(14)21-11-22-18/h6-7,9,11-13,16H,4-5,8,10H2,1-3H3,(H,20,21,22)/t13-,16+/m0/s1
InChIKeyWMXNKCJUPZWEFC-XJKSGUPXSA-N
XLogP2.21
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 128981642) is N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(C[C@@H]1CCCN(C)[C@H]1c1cncn1C)c1ncnc2[nH]ccc12.
What is the InChIKey of N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WMXNKCJUPZWEFC-XJKSGUPXSA-N. The full InChI is InChI=1S/C18H25N7/c1-23-8-4-5-13(16(23)15-9-19-12-25(15)3)10-24(2)18-14-6-7-20-17(14)21-11-22-18/h6-7,9,11-13,16H,4-5,8,10H2,1-3H3,(H,20,21,22)/t13-,16+/m0/s1.
What are the key properties of N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 339.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 128981642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).