4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine

C25H28F3N7O — CID 123504128

IUPAC4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine
SMILESCCC1c2ccc(C(F)(F)F)cc2NC1N1CCN(c2ncccc2OCc2ccnc(N)n2)CC1
InChIInChI=1S/C25H28F3N7O/c1-2-18-19-6-5-16(25(26,27)28)14-20(19)33-22(18)34-10-12-35(13-11-34)23-21(4-3-8-30-23)36-15-17-7-9-31-24(29)32-17/h3-9,14,18,22,33H,2,10-13,15H2,1H3,(H2,29,31,32)
InChIKeyKCCBUGOSIPXPAM-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.12
Rot. Bonds6

About 4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine

4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine (PubChem CID 123504128) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is 4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine
PubChem CID123504128
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC Name4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine
SMILESCCC1c2ccc(C(F)(F)F)cc2NC1N1CCN(c2ncccc2OCc2ccnc(N)n2)CC1
InChIInChI=1S/C25H28F3N7O/c1-2-18-19-6-5-16(25(26,27)28)14-20(19)33-22(18)34-10-12-35(13-11-34)23-21(4-3-8-30-23)36-15-17-7-9-31-24(29)32-17/h3-9,14,18,22,33H,2,10-13,15H2,1H3,(H2,29,31,32)
InChIKeyKCCBUGOSIPXPAM-UHFFFAOYSA-N
XLogP4.12
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine?
The IUPAC name of 4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine (CID 123504128) is 4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine is CCC1c2ccc(C(F)(F)F)cc2NC1N1CCN(c2ncccc2OCc2ccnc(N)n2)CC1.
What is the InChIKey of 4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine?
The InChIKey is KCCBUGOSIPXPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-2-18-19-6-5-16(25(26,27)28)14-20(19)33-22(18)34-10-12-35(13-11-34)23-21(4-3-8-30-23)36-15-17-7-9-31-24(29)32-17/h3-9,14,18,22,33H,2,10-13,15H2,1H3,(H2,29,31,32).
What are the key properties of 4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine?
4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine has a molecular weight of 499.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[3-ethyl-6-(trifluoromethyl)-2,3-dihydro-1H-indol-2-yl]piperazin-1-yl]-3-pyridinyl]oxymethyl]pyrimidin-2-amine is sourced from PubChem (CID 123504128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).