4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C21H26F3N7O — CID 142416407

IUPAC4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C21H26F3N7O/c1-4-25-18-17-14(21(22,23)24)12-26-19(17)29-20(28-18)27-15-6-5-13(11-16(15)32-3)31-9-7-30(2)8-10-31/h5-6,11-12H,4,7-10H2,1-3H3,(H3,25,26,27,28,29)
InChIKeyVFYFZJFUTVPFFD-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.91
Rot. Bonds6

About 4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 142416407) has the molecular formula C21H26F3N7O and a molecular weight of 449.48 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID142416407
Molecular FormulaC21H26F3N7O
Molecular Weight449.48 g/mol
Exact Mass449.22
IUPAC Name4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCCNc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIInChI=1S/C21H26F3N7O/c1-4-25-18-17-14(21(22,23)24)12-26-19(17)29-20(28-18)27-15-6-5-13(11-16(15)32-3)31-9-7-30(2)8-10-31/h5-6,11-12H,4,7-10H2,1-3H3,(H3,25,26,27,28,29)
InChIKeyVFYFZJFUTVPFFD-UHFFFAOYSA-N
XLogP3.91
TPSA81.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 142416407) is 4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CCNc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12.
What is the InChIKey of 4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is VFYFZJFUTVPFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7O/c1-4-25-18-17-14(21(22,23)24)12-26-19(17)29-20(28-18)27-15-6-5-13(11-16(15)32-3)31-9-7-30(2)8-10-31/h5-6,11-12H,4,7-10H2,1-3H3,(H3,25,26,27,28,29).
What are the key properties of 4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 449.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 142416407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).