N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C15H12ClF3N4 — CID 110431121

IUPACN-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCc3ccccc3Cl)nc(C(F)(F)F)nc2[nH]1
InChIInChI=1S/C15H12ClF3N4/c1-8-6-10-12(20-7-9-4-2-3-5-11(9)16)22-14(15(17,18)19)23-13(10)21-8/h2-6H,7H2,1H3,(H2,20,21,22,23)
InChIKeyPTMGOJNBARUUJB-UHFFFAOYSA-N
MW340.74 g/mol
LogP4.55
Rot. Bonds3

About N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 110431121) has the molecular formula C15H12ClF3N4 and a molecular weight of 340.74 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID110431121
Molecular FormulaC15H12ClF3N4
Molecular Weight340.74 g/mol
Exact Mass340.07
IUPAC NameN-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc2c(NCc3ccccc3Cl)nc(C(F)(F)F)nc2[nH]1
InChIInChI=1S/C15H12ClF3N4/c1-8-6-10-12(20-7-9-4-2-3-5-11(9)16)22-14(15(17,18)19)23-13(10)21-8/h2-6H,7H2,1H3,(H2,20,21,22,23)
InChIKeyPTMGOJNBARUUJB-UHFFFAOYSA-N
XLogP4.55
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.74
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 110431121) is N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cc2c(NCc3ccccc3Cl)nc(C(F)(F)F)nc2[nH]1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PTMGOJNBARUUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4/c1-8-6-10-12(20-7-9-4-2-3-5-11(9)16)22-14(15(17,18)19)23-13(10)21-8/h2-6H,7H2,1H3,(H2,20,21,22,23).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 340.74 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 110431121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).