N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C16H18F3N7 — CID 122432229

IUPACN-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C16H18F3N7/c1-25(15-11-4-5-20-14(11)22-9-23-15)26-6-2-3-10(8-26)13-21-7-12(24-13)16(17,18)19/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,21,24)(H,20,22,23)
InChIKeyMSPBPQFWLVYLHW-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.93
Rot. Bonds3

About N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 122432229) has the molecular formula C16H18F3N7 and a molecular weight of 365.36 g/mol. Its IUPAC name is N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID122432229
Molecular FormulaC16H18F3N7
Molecular Weight365.36 g/mol
Exact Mass365.16
IUPAC NameN-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C16H18F3N7/c1-25(15-11-4-5-20-14(11)22-9-23-15)26-6-2-3-10(8-26)13-21-7-12(24-13)16(17,18)19/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,21,24)(H,20,22,23)
InChIKeyMSPBPQFWLVYLHW-UHFFFAOYSA-N
XLogP2.93
TPSA76.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 122432229) is N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)N1CCCC(c2ncc(C(F)(F)F)[nH]2)C1.
What is the InChIKey of N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MSPBPQFWLVYLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N7/c1-25(15-11-4-5-20-14(11)22-9-23-15)26-6-2-3-10(8-26)13-21-7-12(24-13)16(17,18)19/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,21,24)(H,20,22,23).
What are the key properties of N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 365.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 122432229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).